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CAS 115655-44-2 4-N-BOC-AMINO-PIPERIDINE-4-CARBOXYLIC ACID METHYL ESTER molecular structure lightbox
CAS RN: 115655-44-2

4-N-BOC-AMINO-PIPERIDINE-4-CARBOXYLIC ACID METHYL ESTER

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  • Product code: starshine_CAS115655-44-2
  • Purity/Analytical Methods: >99.0%
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115655-44-2 / methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-4-carboxylate

RefChem:815727 | Methyl 4-(((1,1-dimethylethoxy)carbonyl)amino)-4-piperidinecarboxylate | Methyl 4-((tert-butoxycarbonyl)amino)piperidine-4-carboxylate

Standard CAS: 115655-44-2 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
115655-44-2
Multi CAS
Yes
Molecular Formula
C12H22N2O4
Molecular Weight
258.310000
Exact Mass
258.157957
SMILES
CC(C)(C)OC(=O)NC1(CCNCC1)C(=O)OC
InChI
InChI=1S/C12H22N2O4/c1-11(2,3)18-10(16)14-12(9(15)17-4)5-7-13-8-6-12/h13H,5-8H2,1-4H3,(H,14,16)
InChIKey
XWBFIPVPQLAHMA-UHFFFAOYSA-N
Synonyms
RefChem:815727 Methyl 4-(((1,1-dimethylethoxy)carbonyl)amino)-4-piperidinecarboxylate Methyl 4-((tert-butoxycarbonyl)amino)piperidine-4-carboxylate METHYL 4-(BOC-AMINO)PIPERIDINE-4-CARBOXYLATE 4-n-boc-amino-piperidine-4-carboxylic acid methyl ester

Computed Properties

Structural Parameters

Heavy atom count
18
Fraction Csp3
0.83
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
2
Molar refractivity
66.22
TPSA
76.66

LogP / Solubility

WLOGP
0.81
MLOGP
0.72
XLogP3
0.8
Consensus LogP
0.78
Log S (ESOL)
-1.82
Class (ESOL)
Soluble
Log S (Ali)
-2.26
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.25
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)
-3.72

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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