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CAS 104553-43-7 (S)-PYRROLIDIN-2-YL-ACETIC ACID TERT-BUTYL ESTER molecular structure lightbox
CAS RN: 104553-43-7

(S)-PYRROLIDIN-2-YL-ACETIC ACID TERT-BUTYL ESTER

  • Product code: SSC-006331
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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: 0.05g, 0.1g, 0.25g, 1g
  • 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 104553-43-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.05g >97% 1 In Stock Beijing Inquiry
0.1g >97% 1 In Stock Shenzhen Inquiry
0.25g >97% 1 In Stock Beijing Inquiry
1g >97% 0 Out of Stock Hong Kong Inquiry

104553-43-7 / tert-butyl 2-[(2S)-pyrrolidin-2-yl]acetate

(S)-tert-butyl 2-(pyrrolidin-2-yl)acetate | (S)-PYRROLIDIN-2-YL-ACETIC ACID TERT-BUTYL ESTER | Tert-butyl 2-[(2S)-pyrrolidin-2-yl]acetate

Standard CAS: 104553-43-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
104553-43-7
Multi CAS
Yes
Molecular Formula
C10H19NO2
Molecular Weight
185.260000
Exact Mass
185.141579
SMILES
CC(C)(C)OC(=O)C[C@@H]1CCCN1
InChI
InChI=1S/C10H19NO2/c1-10(2,3)13-9(12)7-8-5-4-6-11-8/h8,11H,4-7H2,1-3H3/t8-/m0/s1
InChIKey
ATXGOHFUKJHAJB-QMMMGPOBSA-N
Synonyms
(S)-tert-butyl 2-(pyrrolidin-2-yl)acetate (S)-PYRROLIDIN-2-YL-ACETIC ACID TERT-BUTYL ESTER Tert-butyl 2-[(2S)-pyrrolidin-2-yl]acetate MFCD06738879 TERT-BUTYL (S)-2-(2-PYRROLIDINYL)ACETATE

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
0.9
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
51.49
TPSA
38.33

LogP / Solubility

WLOGP
1.47
MLOGP
1.29
XLogP3
1.2
Consensus LogP
1.32
Log S (ESOL)
-1.78
Class (ESOL)
Soluble
Log S (Ali)
-2.14
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.32
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)
-2.81

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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