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CAS 1185165-40-5 tert-butyl (S)-3-vinylpyrrolidine-1-carboxylate molecular structure lightbox
CAS RN: 1185165-40-5

tert-butyl (S)-3-vinylpyrrolidine-1-carboxylate

  • Product code: SSC-018329
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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: 1g, 0.1g, 0.25g
  • Available purity: ≥95%
  • Inventory rows with stock: 1
  • 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 1185165-40-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 3 In Stock Hong Kong Inquiry
0.1g ≥95% 0 Out of Stock Shanghai Inquiry
0.25g ≥95% 0 Out of Stock Shenzhen Inquiry

1185165-40-5 / tert-butyl (3S)-3-ethenylpyrrolidine-1-carboxylate

TERT-BUTYL 3-ETHENYLPYRROLIDINE-1-CARBOXYLATE | DTXSID70693362 | RefChem:383381

Standard CAS: 1185165-40-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1185165-40-5
Multi CAS
Yes
Molecular Formula
C11H19NO2
Molecular Weight
197.270000
Exact Mass
197.141579
SMILES
CC(C)(C)OC(=O)N1CC[C@H](C1)C=C
InChI
InChI=1S/C11H19NO2/c1-5-9-6-7-12(8-9)10(13)14-11(2,3)4/h5,9H,1,6-8H2,2-4H3/t9-/m1/s1
InChIKey
AIWBHQLFAKSRML-SECBINFHSA-N
Synonyms
TERT-BUTYL 3-ETHENYLPYRROLIDINE-1-CARBOXYLATE DTXSID70693362 RefChem:383381 DTXCID10644111 TERT-BUTYL 3-VINYLPYRROLIDINE-1-CARBOXYLATE

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
0.73
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
56.11
TPSA
29.54

LogP / Solubility

WLOGP
2.43
MLOGP
2.14
XLogP3
2.1
Consensus LogP
2.22
Log S (ESOL)
-2.53
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.93
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.08
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.2

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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