tert-butyl (3S)-3-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]-2-oxopiperidine-1-carboxylate

C21H33N3O3 — CID 71231553

IUPACtert-butyl (3S)-3-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]-2-oxopiperidine-1-carboxylate
SMILESCC1CCC(n2cnc(C[C@@H]3CCCN(C(=O)OC(C)(C)C)C3=O)c2)CC1
InChIInChI=1S/C21H33N3O3/c1-15-7-9-18(10-8-15)23-13-17(22-14-23)12-16-6-5-11-24(19(16)25)20(26)27-21(2,3)4/h13-16,18H,5-12H2,1-4H3/t15?,16-,18?/m0/s1
InChIKeyCRPDEVSXXWFPIN-PQUAAJSLSA-N
MW375.51 g/mol
LogP4.35
Rot. Bonds3

About tert-butyl (3S)-3-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]-2-oxopiperidine-1-carboxylate

tert-butyl (3S)-3-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]-2-oxopiperidine-1-carboxylate (PubChem CID 71231553) has the molecular formula C21H33N3O3 and a molecular weight of 375.51 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]-2-oxopiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]-2-oxopiperidine-1-carboxylate
PubChem CID71231553
Molecular FormulaC21H33N3O3
Molecular Weight375.51 g/mol
Exact Mass375.25
IUPAC Nametert-butyl (3S)-3-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]-2-oxopiperidine-1-carboxylate
SMILESCC1CCC(n2cnc(C[C@@H]3CCCN(C(=O)OC(C)(C)C)C3=O)c2)CC1
InChIInChI=1S/C21H33N3O3/c1-15-7-9-18(10-8-15)23-13-17(22-14-23)12-16-6-5-11-24(19(16)25)20(26)27-21(2,3)4/h13-16,18H,5-12H2,1-4H3/t15?,16-,18?/m0/s1
InChIKeyCRPDEVSXXWFPIN-PQUAAJSLSA-N
XLogP4.35
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3S)-3-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]-2-oxopiperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[[1-(3-methylbutyl)imidazol-4-yl]methyl]-2-oxopiperidine-1-carboxylate
CID 22319423
tert-butyl 3-methyl-2-oxopiperidine-1-carboxylate
CID 10846260
tert-butyl 3-[(9-methyl-4,5-dihydroimidazo[1,5-a]quinolin-3-yl)methyl]-2-oxopiperidine-1-carboxylate
CID 123234978
tert-butyl (3R)-3-amino-2-oxopiperidine-1-carboxylate
CID 131152423
tert-butyl 3-bromo-2-oxopiperidine-1-carboxylate
CID 86276594
tert-butyl 4-(4-aminoimidazol-1-yl)piperidine-1-carboxylate
CID 18969335
tert-butyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperidin-3-yl]methyl]-4,10-dihydroimidazo[1,5-a]quinoxalin-10-ium-5-carboxylate
CID 173063874
tert-butyl 3-cyclopentyloxy-2-oxopyrrolidine-1-carboxylate
CID 164903673
tert-butyl 3-(4-methylbenzoyl)-2-oxopiperidine-1-carboxylate
CID 145068213
tert-butyl 8-[(1-cyclopropylimidazol-4-yl)methylamino]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 166248348
N-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]propan-2-amine
CID 114204550
tert-butyl 3-iodo-2-oxopyrrolidine-1-carboxylate
CID 156755217

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]-2-oxopiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]-2-oxopiperidine-1-carboxylate (CID 71231553) is tert-butyl (3S)-3-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]-2-oxopiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]-2-oxopiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]-2-oxopiperidine-1-carboxylate is CC1CCC(n2cnc(C[C@@H]3CCCN(C(=O)OC(C)(C)C)C3=O)c2)CC1.
What is the InChIKey of tert-butyl (3S)-3-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]-2-oxopiperidine-1-carboxylate?
The InChIKey is CRPDEVSXXWFPIN-PQUAAJSLSA-N. The full InChI is InChI=1S/C21H33N3O3/c1-15-7-9-18(10-8-15)23-13-17(22-14-23)12-16-6-5-11-24(19(16)25)20(26)27-21(2,3)4/h13-16,18H,5-12H2,1-4H3/t15?,16-,18?/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]-2-oxopiperidine-1-carboxylate?
tert-butyl (3S)-3-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]-2-oxopiperidine-1-carboxylate has a molecular weight of 375.51 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]-2-oxopiperidine-1-carboxylate is sourced from PubChem (CID 71231553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).