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CAS 1147107-22-9 TERT-BUTYL (2R,4S)-2-(HYDROXYMETHYL)-4-METHOXYPYRROLIDINE-1-CARBOXYLATE molecular structure lightbox
CAS RN: 1147107-22-9

TERT-BUTYL (2R,4S)-2-(HYDROXYMETHYL)-4-METHOXYPYRROLIDINE-1-CARBOXYLATE

  • Product code: SSC-014424
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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, 5g
  • Available purity: >97%
  • Inventory rows with stock: 3
  • 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 1147107-22-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >97% 1 In Stock Hong Kong Inquiry
0.25g >97% 1 In Stock Beijing Inquiry
1g >97% 1 In Stock Shenzhen Inquiry
5g >97% 0 Out of Stock Shanghai Inquiry

1147107-22-9 / tert-butyl (2R,4S)-2-(hydroxymethyl)-4-methoxypyrrolidine-1-carboxylate

tert-butyl 2-(hydroxymethyl)-4-methoxypyrrolidine-1-carboxylate | SCHEMBL1584687 | KHA95113

Standard CAS: 1147107-22-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1147107-22-9
Multi CAS
Yes
Molecular Formula
C11H21NO4
Molecular Weight
231.290000
Exact Mass
231.147058
SMILES
CC(C)(C)OC(=O)N1C[C@H](C[C@@H]1CO)OC
InChI
InChI=1S/C11H21NO4/c1-11(2,3)16-10(14)12-6-9(15-4)5-8(12)7-13/h8-9,13H,5-7H2,1-4H3/t8-,9+/m1/s1
InChIKey
ZYVBYRKLECISLP-BDAKNGLRSA-N
Synonyms
tert-butyl 2-(hydroxymethyl)-4-methoxypyrrolidine-1-carboxylate SCHEMBL1584687 KHA95113 QIA91839 XVB10722

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.91
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
59.23
TPSA
59

LogP / Solubility

WLOGP
1
MLOGP
0.89
XLogP3
0.5
Consensus LogP
0.8
Log S (ESOL)
-1.77
Class (ESOL)
Soluble
Log S (Ali)
-2.18
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.24
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.42

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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