tert-butyl 4-[[[(2S)-1-hydroxypropan-2-yl]amino]methyl]piperidine-1-carboxylate;methylcyclohexane

C21H42N2O3 — CID 142206497

IUPACtert-butyl 4-[[[(2S)-1-hydroxypropan-2-yl]amino]methyl]piperidine-1-carboxylate;methylcyclohexane
SMILESCC1CCCCC1.C[C@@H](CO)NCC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C14H28N2O3.C7H14/c1-11(10-17)15-9-12-5-7-16(8-6-12)13(18)19-14(2,3)4;1-7-5-3-2-4-6-7/h11-12,15,17H,5-10H2,1-4H3;7H,2-6H2,1H3/t11-;/m0./s1
InChIKeyIXGKBIYSTKCHIQ-MERQFXBCSA-N
MW370.58 g/mol
LogP4.19
Rot. Bonds4

About tert-butyl 4-[[[(2S)-1-hydroxypropan-2-yl]amino]methyl]piperidine-1-carboxylate;methylcyclohexane

tert-butyl 4-[[[(2S)-1-hydroxypropan-2-yl]amino]methyl]piperidine-1-carboxylate;methylcyclohexane (PubChem CID 142206497) has the molecular formula C21H42N2O3 and a molecular weight of 370.58 g/mol. Its IUPAC name is tert-butyl 4-[[[(2S)-1-hydroxypropan-2-yl]amino]methyl]piperidine-1-carboxylate;methylcyclohexane.

Molecular Properties

Compound Nametert-butyl 4-[[[(2S)-1-hydroxypropan-2-yl]amino]methyl]piperidine-1-carboxylate;methylcyclohexane
PubChem CID142206497
Molecular FormulaC21H42N2O3
Molecular Weight370.58 g/mol
Exact Mass370.32
IUPAC Nametert-butyl 4-[[[(2S)-1-hydroxypropan-2-yl]amino]methyl]piperidine-1-carboxylate;methylcyclohexane
SMILESCC1CCCCC1.C[C@@H](CO)NCC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C14H28N2O3.C7H14/c1-11(10-17)15-9-12-5-7-16(8-6-12)13(18)19-14(2,3)4;1-7-5-3-2-4-6-7/h11-12,15,17H,5-10H2,1-4H3;7H,2-6H2,1H3/t11-;/m0./s1
InChIKeyIXGKBIYSTKCHIQ-MERQFXBCSA-N
XLogP4.19
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.58
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[[[(2S)-1-hydroxypropan-2-yl]amino]methyl]piperidine-1-carboxylate;methylcyclohexane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Tert-butyl 4-(2-amino-3-hydroxypropyl)piperidine-1-carboxylate
CID 151100425
tert-butyl N-[(1S)-1-cyclohexyl-2-morpholin-4-ylethyl]carbamate
CID 10859933
tert-butyl 4-[[[(2S)-1-hydroxybutan-2-yl]amino]methyl]-4-propylpiperidine-1-carboxylate
CID 121570332
Tert-butyl 4-[(cyclohexylmethyl)amino]piperidine-1-carboxylate
CID 15380712
Tert-butyl 4-cyclohexyl-4-[[[1-(hydroxymethyl)cyclopropyl]amino]methyl]piperidine-1-carboxylate
CID 20743549
tert-butyl N-(cyclohexylmethyl)-N-piperidin-4-ylcarbamate
CID 22120289
tert-Butyl 1-(cyclohexylmethyl)piperidin-4-ylcarbamate
CID 22182394
Tert-butyl 4-cyclohexyl-4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]piperidine-1-carboxylate
CID 23388696
4-(4-Methyl-cyclohexylamino)-piperidine-1-carboxylic acid tert-butyl ester
CID 43652146
t-butyl [(1S)-1-(cyclohexylmethyl)-2-hydroxy-3-piperidinopropyl]carbamate
CID 56982890
tert-butyl 4-[[(1S,2S)-2-(hydroxymethyl)cyclohexyl]amino]piperidine-1-carboxylate
CID 57855304
tert-butyl 4-((1S,2R)-2-(aminomethyl)cyclohexylamino)piperidine-1-carboxylate
CID 57855329

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[(2S)-1-hydroxypropan-2-yl]amino]methyl]piperidine-1-carboxylate;methylcyclohexane?
The IUPAC name of tert-butyl 4-[[[(2S)-1-hydroxypropan-2-yl]amino]methyl]piperidine-1-carboxylate;methylcyclohexane (CID 142206497) is tert-butyl 4-[[[(2S)-1-hydroxypropan-2-yl]amino]methyl]piperidine-1-carboxylate;methylcyclohexane.
What is the SMILES notation for tert-butyl 4-[[[(2S)-1-hydroxypropan-2-yl]amino]methyl]piperidine-1-carboxylate;methylcyclohexane?
The canonical SMILES for tert-butyl 4-[[[(2S)-1-hydroxypropan-2-yl]amino]methyl]piperidine-1-carboxylate;methylcyclohexane is CC1CCCCC1.C[C@@H](CO)NCC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[[[(2S)-1-hydroxypropan-2-yl]amino]methyl]piperidine-1-carboxylate;methylcyclohexane?
The InChIKey is IXGKBIYSTKCHIQ-MERQFXBCSA-N. The full InChI is InChI=1S/C14H28N2O3.C7H14/c1-11(10-17)15-9-12-5-7-16(8-6-12)13(18)19-14(2,3)4;1-7-5-3-2-4-6-7/h11-12,15,17H,5-10H2,1-4H3;7H,2-6H2,1H3/t11-;/m0./s1.
What are the key properties of tert-butyl 4-[[[(2S)-1-hydroxypropan-2-yl]amino]methyl]piperidine-1-carboxylate;methylcyclohexane?
tert-butyl 4-[[[(2S)-1-hydroxypropan-2-yl]amino]methyl]piperidine-1-carboxylate;methylcyclohexane has a molecular weight of 370.58 g/mol, XLogP of 4.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[(2S)-1-hydroxypropan-2-yl]amino]methyl]piperidine-1-carboxylate;methylcyclohexane is sourced from PubChem (CID 142206497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).