[(1S,3S)-3-methylcyclohexyl] 4-[(4-hydroxy-3-methoxyphenyl)methylcarbamoyl]piperidine-1-carboxylate

C22H32N2O5 — CID 44517550

IUPAC[(1S,3S)-3-methylcyclohexyl] 4-[(4-hydroxy-3-methoxyphenyl)methylcarbamoyl]piperidine-1-carboxylate
SMILESCOc1cc(CNC(=O)C2CCN(C(=O)O[C@H]3CCC[C@H](C)C3)CC2)ccc1O
InChIInChI=1S/C22H32N2O5/c1-15-4-3-5-18(12-15)29-22(27)24-10-8-17(9-11-24)21(26)23-14-16-6-7-19(25)20(13-16)28-2/h6-7,13,15,17-18,25H,3-5,8-12,14H2,1-2H3,(H,23,26)/t15-,18-/m0/s1
InChIKeyLBODSNSFSPEQLE-YJBOKZPZSA-N
MW404.51 g/mol
LogP3.44
Rot. Bonds5

About [(1S,3S)-3-methylcyclohexyl] 4-[(4-hydroxy-3-methoxyphenyl)methylcarbamoyl]piperidine-1-carboxylate

[(1S,3S)-3-methylcyclohexyl] 4-[(4-hydroxy-3-methoxyphenyl)methylcarbamoyl]piperidine-1-carboxylate (PubChem CID 44517550) has the molecular formula C22H32N2O5 and a molecular weight of 404.51 g/mol. Its IUPAC name is [(1S,3S)-3-methylcyclohexyl] 4-[(4-hydroxy-3-methoxyphenyl)methylcarbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name[(1S,3S)-3-methylcyclohexyl] 4-[(4-hydroxy-3-methoxyphenyl)methylcarbamoyl]piperidine-1-carboxylate
PubChem CID44517550
Molecular FormulaC22H32N2O5
Molecular Weight404.51 g/mol
Exact Mass404.23
IUPAC Name[(1S,3S)-3-methylcyclohexyl] 4-[(4-hydroxy-3-methoxyphenyl)methylcarbamoyl]piperidine-1-carboxylate
SMILESCOc1cc(CNC(=O)C2CCN(C(=O)O[C@H]3CCC[C@H](C)C3)CC2)ccc1O
InChIInChI=1S/C22H32N2O5/c1-15-4-3-5-18(12-15)29-22(27)24-10-8-17(9-11-24)21(26)23-14-16-6-7-19(25)20(13-16)28-2/h6-7,13,15,17-18,25H,3-5,8-12,14H2,1-2H3,(H,23,26)/t15-,18-/m0/s1
InChIKeyLBODSNSFSPEQLE-YJBOKZPZSA-N
XLogP3.44
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(1S,3S)-3-methylcyclohexyl] 4-[(4-hydroxy-3-methoxyphenyl)methylcarbamoyl]piperidine-1-carboxylate with MolForge

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Related Compounds

[(1R,3R)-3-methylcyclohexyl] 3-[(4-hydroxy-3-methoxyphenyl)methylcarbamoyl]azetidine-1-carboxylate
CID 70951838
2,6-dimethylheptan-4-yl 4-[(4-hydroxy-3-methoxyphenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 52935557
(4-tert-butylcyclohexyl) 4-[(4-hydroxy-3-methylphenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 58071632
N-[(4-hydroxy-3-methoxyphenyl)methyl]azocane-1-carboxamide
CID 121497136
1-cyclopentyl-N-[(4-hydroxy-3-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 71942205
(3R)-3-cyano-N-[(4-hydroxy-3-methoxyphenyl)methyl]piperidine-1-carboxamide
CID 126452602
tert-butyl 4-[(3-methoxy-4-phenylmethoxyphenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 66587122
1-acetyl-N-[(4-cyclopentyloxyphenyl)methyl]piperidine-4-carboxamide
CID 110793800
2-[4-[(4-hydroxy-3-methoxyphenyl)methylamino]phenyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 42852719
methyl 5-[(cyclobutanecarbonylamino)methyl]-2-methoxybenzoate
CID 27817531
4-N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-N,1-N-diethylpiperidine-1,4-dicarboxamide
CID 46470684
N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-(2-phenoxyacetyl)piperidine-4-carboxamide
CID 55660795

Frequently Asked Questions

What is the IUPAC name of [(1S,3S)-3-methylcyclohexyl] 4-[(4-hydroxy-3-methoxyphenyl)methylcarbamoyl]piperidine-1-carboxylate?
The IUPAC name of [(1S,3S)-3-methylcyclohexyl] 4-[(4-hydroxy-3-methoxyphenyl)methylcarbamoyl]piperidine-1-carboxylate (CID 44517550) is [(1S,3S)-3-methylcyclohexyl] 4-[(4-hydroxy-3-methoxyphenyl)methylcarbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for [(1S,3S)-3-methylcyclohexyl] 4-[(4-hydroxy-3-methoxyphenyl)methylcarbamoyl]piperidine-1-carboxylate?
The canonical SMILES for [(1S,3S)-3-methylcyclohexyl] 4-[(4-hydroxy-3-methoxyphenyl)methylcarbamoyl]piperidine-1-carboxylate is COc1cc(CNC(=O)C2CCN(C(=O)O[C@H]3CCC[C@H](C)C3)CC2)ccc1O.
What is the InChIKey of [(1S,3S)-3-methylcyclohexyl] 4-[(4-hydroxy-3-methoxyphenyl)methylcarbamoyl]piperidine-1-carboxylate?
The InChIKey is LBODSNSFSPEQLE-YJBOKZPZSA-N. The full InChI is InChI=1S/C22H32N2O5/c1-15-4-3-5-18(12-15)29-22(27)24-10-8-17(9-11-24)21(26)23-14-16-6-7-19(25)20(13-16)28-2/h6-7,13,15,17-18,25H,3-5,8-12,14H2,1-2H3,(H,23,26)/t15-,18-/m0/s1.
What are the key properties of [(1S,3S)-3-methylcyclohexyl] 4-[(4-hydroxy-3-methoxyphenyl)methylcarbamoyl]piperidine-1-carboxylate?
[(1S,3S)-3-methylcyclohexyl] 4-[(4-hydroxy-3-methoxyphenyl)methylcarbamoyl]piperidine-1-carboxylate has a molecular weight of 404.51 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S)-3-methylcyclohexyl] 4-[(4-hydroxy-3-methoxyphenyl)methylcarbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 44517550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).