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CAS 1932333-90-8 tert-butyl (3R,5R)-3-amino-5-methylpiperidine-1-carboxylate molecular structure lightbox
CAS RN: 1932333-90-8

tert-butyl (3R,5R)-3-amino-5-methylpiperidine-1-carboxylate

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  • Product code: starshine_CAS1932333-90-8
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1932333-90-8 / tert-butyl (3R,5R)-3-amino-5-methylpiperidine-1-carboxylate

Standard CAS: 1932333-90-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1932333-90-8
Multi CAS
No
Molecular Formula
C11H22N2O2
Molecular Weight
214.300000
Exact Mass
214.168128
SMILES
C[C@@H]1C[C@H](CN(C1)C(=O)OC(C)(C)C)N
InChI
InChI=1S/C11H22N2O2/c1-8-5-9(12)7-13(6-8)10(14)15-11(2,3)4/h8-9H,5-7,12H2,1-4H3/t8-,9-/m1/s1
InChIKey
PLLHWQMECGKRCY-RKDXNWHRSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Fraction Csp3
0.91
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
59.56
TPSA
55.56

LogP / Solubility

WLOGP
1.59
MLOGP
1.4
XLogP3
1.2
Consensus LogP
1.4
Log S (ESOL)
-2.17
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.47
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.37
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)
-2.9

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H318 (100%): Causes serious eye damage [Danger 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, P271, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P403+P233, P405, and P501

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