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CAS 158459-12-2 (2R,4R)-1-(tert-butoxycarbonyl)-4-phenoxypyrrolidine-2-carboxylic acid molecular structure lightbox
CAS RN: 158459-12-2

(2R,4R)-1-(tert-butoxycarbonyl)-4-phenoxypyrrolidine-2-carboxylic acid

Product Availability

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5 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250822 100mg In stock Shanghai Inquiry
Batchno.20260416 100mg / 250mg Out of stock 8-10 business days Inquiry
Batchno.20250101 1g In stock Shenzhen Inquiry
Batchno.20260407 250mg In stock Shanghai, Tianjin Inquiry
Batchno.20250411 5g Out of stock Inquiry
  • Product code: SSC-066824
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.25g, 1g, 5g
  • Available purity: >97%
  • Inventory rows with stock: 2
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 158459-12-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g >97% 1 In Stock Beijing Inquiry
1g >97% 1 In Stock Hong Kong Inquiry
5g >97% 0 Out of Stock Beijing Inquiry

158459-12-2 / (2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenoxypyrrolidine-2-carboxylic acid

Standard CAS: 158459-12-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
158459-12-2
Multi CAS
No
Molecular Formula
C16H21NO5
Molecular Weight
307.340000
Exact Mass
307.141973
SMILES
CC(C)(C)OC(=O)N1C[C@@H](C[C@@H]1C(=O)O)OC2=CC=CC=C2
InChI
InChI=1S/C16H21NO5/c1-16(2,3)22-15(20)17-10-12(9-13(17)14(18)19)21-11-7-5-4-6-8-11/h4-8,12-13H,9-10H2,1-3H3,(H,18,19)/t12-,13-/m1/s1
InChIKey
IQFZJNCETIGXIO-CHWSQXEVSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
79.84
TPSA
76.07

LogP / Solubility

WLOGP
2.53
MLOGP
2.24
XLogP3
2.6
Consensus LogP
2.46
Log S (ESOL)
-3.34
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.91
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.12
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.8

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5

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