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CAS 1144505-90-7 Methyl 1-([(tert-butoxy)carbonyl]amino)cyclohexane-1-carboxylate molecular structure lightbox
CAS RN: 1144505-90-7

Methyl 1-([(tert-butoxy)carbonyl]amino)cyclohexane-1-carboxylate

  • Product code: SSC-014234
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ＞97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1144505-90-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

1144505-90-7 / methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate

Methyl 1-([(tert-butoxy)carbonyl]amino)cyclohexane-1-carboxylate | Methyl 1-((tert-butoxycarbonyl)amino)cyclohexanecarboxylate | methyl 1-(tert-butoxycarbonylamino)cyclohexanecarboxylate

Standard CAS: 1144505-90-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1144505-90-7
Multi CAS
No
Molecular Formula
C13H23NO4
Molecular Weight
257.330000
Exact Mass
257.162708
SMILES
CC(C)(C)OC(=O)NC1(CCCCC1)C(=O)OC
InChI
InChI=1S/C13H23NO4/c1-12(2,3)18-11(16)14-13(10(15)17-4)8-6-5-7-9-13/h5-9H2,1-4H3,(H,14,16)
InChIKey
JNKWMYDLYATOPU-UHFFFAOYSA-N
Synonyms
Methyl 1-([(tert-butoxy)carbonyl]amino)cyclohexane-1-carboxylate Methyl 1-((tert-butoxycarbonyl)amino)cyclohexanecarboxylate methyl 1-(tert-butoxycarbonylamino)cyclohexanecarboxylate MFCD24392033 Methyl 1-(Boc-amino)cyclohexanecarboxylate

Computed Properties

Structural Parameters

Heavy atom count
18
Fraction Csp3
0.85
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
67.2
TPSA
64.63

LogP / Solubility

WLOGP
2.39
MLOGP
2.11
XLogP3
2.5
Consensus LogP
2.33
Log S (ESOL)
-2.81
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.39
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.55
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)
-2.59

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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