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CAS 1314394-67-6 tert-Butyl 3-(hydroxymethyl)-3-phenylpyrrolidine-1-carboxylate molecular structure lightbox
CAS RN: 1314394-67-6

tert-Butyl 3-(hydroxymethyl)-3-phenylpyrrolidine-1-carboxylate

  • Product code: SSC-038312
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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: 0.1g, 0.25g, 1g
  • Available purity: >95%
  • 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 1314394-67-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 1 In Stock Beijing Inquiry
0.25g >95% 1 In Stock Hong Kong Inquiry
1g >95% 0 Out of Stock Beijing Inquiry

1314394-67-6 / tert-butyl 3-(hydroxymethyl)-3-phenylpyrrolidine-1-carboxylate

Standard CAS: 1314394-67-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1314394-67-6
Multi CAS
No
Molecular Formula
C16H23NO3
Molecular Weight
277.360000
Exact Mass
277.167794
SMILES
CC(C)(C)OC(=O)N1CCC(C1)(CO)C2=CC=CC=C2
InChI
InChI=1S/C16H23NO3/c1-15(2,3)20-14(19)17-10-9-16(11-17,12-18)13-7-5-4-6-8-13/h4-8,18H,9-12H2,1-3H3
InChIKey
NMPMQRGYJICFPR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
77.63
TPSA
49.77

LogP / Solubility

WLOGP
2.56
MLOGP
2.26
XLogP3
2.3
Consensus LogP
2.37
Log S (ESOL)
-3.26
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.68
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.83
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.6

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

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