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CAS 116129-01-2 N-(t-butoxycarbonyl)-1-carbomethoxy-2-azabicyclo[2.1.1]hexane molecular structure lightbox
CAS RN: 116129-01-2

N-(t-butoxycarbonyl)-1-carbomethoxy-2-azabicyclo[2.1.1]hexane

  • Product code: SSC-016256
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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: >96%
  • Inventory rows with stock: 4
  • 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 116129-01-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >96% 1 In Stock Beijing Inquiry
0.25g >96% 1 In Stock Shanghai Inquiry
1g >96% 1 In Stock Beijing Inquiry
5g >96% 1 In Stock Hong Kong Inquiry

116129-01-2 / 2-O-tert-butyl 1-O-methyl 2-azabicyclo[2.1.1]hexane-1,2-dicarboxylate

Methyl 2-Boc-2-aza-bicyclo-[2.1.1]hexane-1-carboxylate | 2-tert-butyl 1-methyl 2-azabicyclo[2.1.1]hexane-1,2-dicarboxylate | MFCD24467880

Standard CAS: 116129-01-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
116129-01-2
Multi CAS
No
Molecular Formula
C12H19NO4
Molecular Weight
241.280000
Exact Mass
241.131408
SMILES
CC(C)(C)OC(=O)N1CC2CC1(C2)C(=O)OC
InChI
InChI=1S/C12H19NO4/c1-11(2,3)17-10(15)13-7-8-5-12(13,6-8)9(14)16-4/h8H,5-7H2,1-4H3
InChIKey
VZVOIULUBSWICB-UHFFFAOYSA-N
Synonyms
Methyl 2-Boc-2-aza-bicyclo-[2.1.1]hexane-1-carboxylate 2-tert-butyl 1-methyl 2-azabicyclo[2.1.1]hexane-1,2-dicarboxylate MFCD24467880 2-Azabicyclo[2.1.1]hexane-1,2-dicarboxylic acid, 2-(1,1-dimethylethyl)1-methyl ester O2-tert-butyl O1-methyl 2-azabicyclo[2.1.1]hexane-1,2-dicarboxylate

Computed Properties

Structural Parameters

Heavy atom count
17
Fraction Csp3
0.83
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
60.41
TPSA
55.84

LogP / Solubility

WLOGP
1.56
MLOGP
1.38
XLogP3
1.4
Consensus LogP
1.45
Log S (ESOL)
-2.25
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.66
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.64
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)
-3.09

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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