[(1R,3R)-3-methylcyclohexyl] 3-[(4-hydroxy-3-methoxyphenyl)methylcarbamoyl]azetidine-1-carboxylate

C20H28N2O5 — CID 70951838

IUPAC[(1R,3R)-3-methylcyclohexyl] 3-[(4-hydroxy-3-methoxyphenyl)methylcarbamoyl]azetidine-1-carboxylate
SMILESCOc1cc(CNC(=O)C2CN(C(=O)O[C@@H]3CCC[C@@H](C)C3)C2)ccc1O
InChIInChI=1S/C20H28N2O5/c1-13-4-3-5-16(8-13)27-20(25)22-11-15(12-22)19(24)21-10-14-6-7-17(23)18(9-14)26-2/h6-7,9,13,15-16,23H,3-5,8,10-12H2,1-2H3,(H,21,24)/t13-,16-/m1/s1
InChIKeyXUNWSPBODPKJKZ-CZUORRHYSA-N
MW376.45 g/mol
LogP2.66
Rot. Bonds5

About [(1R,3R)-3-methylcyclohexyl] 3-[(4-hydroxy-3-methoxyphenyl)methylcarbamoyl]azetidine-1-carboxylate

[(1R,3R)-3-methylcyclohexyl] 3-[(4-hydroxy-3-methoxyphenyl)methylcarbamoyl]azetidine-1-carboxylate (PubChem CID 70951838) has the molecular formula C20H28N2O5 and a molecular weight of 376.45 g/mol. Its IUPAC name is [(1R,3R)-3-methylcyclohexyl] 3-[(4-hydroxy-3-methoxyphenyl)methylcarbamoyl]azetidine-1-carboxylate.

Molecular Properties

Compound Name[(1R,3R)-3-methylcyclohexyl] 3-[(4-hydroxy-3-methoxyphenyl)methylcarbamoyl]azetidine-1-carboxylate
PubChem CID70951838
Molecular FormulaC20H28N2O5
Molecular Weight376.45 g/mol
Exact Mass376.20
IUPAC Name[(1R,3R)-3-methylcyclohexyl] 3-[(4-hydroxy-3-methoxyphenyl)methylcarbamoyl]azetidine-1-carboxylate
SMILESCOc1cc(CNC(=O)C2CN(C(=O)O[C@@H]3CCC[C@@H](C)C3)C2)ccc1O
InChIInChI=1S/C20H28N2O5/c1-13-4-3-5-16(8-13)27-20(25)22-11-15(12-22)19(24)21-10-14-6-7-17(23)18(9-14)26-2/h6-7,9,13,15-16,23H,3-5,8,10-12H2,1-2H3,(H,21,24)/t13-,16-/m1/s1
InChIKeyXUNWSPBODPKJKZ-CZUORRHYSA-N
XLogP2.66
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

[(1S,3S)-3-methylcyclohexyl] 4-[(4-hydroxy-3-methoxyphenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 44517550
(4-tert-butylcyclohexyl) 3-[(4-hydroxy-3-methylphenyl)methylcarbamoyl]azetidine-1-carboxylate
CID 58071629
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
2,6-dimethylheptan-4-yl 4-[(4-hydroxy-3-methoxyphenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 52935557
(2-cyclopentylphenyl) 3-[(4-hydroxy-3-methylphenyl)methylcarbamoyl]azetidine-1-carboxylate
CID 58071647
1-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]urea
CID 46887832
(3R)-3-cyano-N-[(4-hydroxy-3-methoxyphenyl)methyl]piperidine-1-carboxamide
CID 126452602
N-[(3-methoxy-4-methylphenyl)methyl]-3-methylpiperidine-1-carboxamide
CID 60570421
2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-[(4-hydroxy-3-methoxyphenyl)methyl]acetamide
CID 55638303
methyl 5-[(cyclobutanecarbonylamino)methyl]-2-methoxybenzoate
CID 27817531
N-cyclopropyl-2-[(4-hydroxy-3-methoxyphenyl)methylamino]acetamide
CID 43329464

Frequently Asked Questions

What is the IUPAC name of [(1R,3R)-3-methylcyclohexyl] 3-[(4-hydroxy-3-methoxyphenyl)methylcarbamoyl]azetidine-1-carboxylate?
The IUPAC name of [(1R,3R)-3-methylcyclohexyl] 3-[(4-hydroxy-3-methoxyphenyl)methylcarbamoyl]azetidine-1-carboxylate (CID 70951838) is [(1R,3R)-3-methylcyclohexyl] 3-[(4-hydroxy-3-methoxyphenyl)methylcarbamoyl]azetidine-1-carboxylate.
What is the SMILES notation for [(1R,3R)-3-methylcyclohexyl] 3-[(4-hydroxy-3-methoxyphenyl)methylcarbamoyl]azetidine-1-carboxylate?
The canonical SMILES for [(1R,3R)-3-methylcyclohexyl] 3-[(4-hydroxy-3-methoxyphenyl)methylcarbamoyl]azetidine-1-carboxylate is COc1cc(CNC(=O)C2CN(C(=O)O[C@@H]3CCC[C@@H](C)C3)C2)ccc1O.
What is the InChIKey of [(1R,3R)-3-methylcyclohexyl] 3-[(4-hydroxy-3-methoxyphenyl)methylcarbamoyl]azetidine-1-carboxylate?
The InChIKey is XUNWSPBODPKJKZ-CZUORRHYSA-N. The full InChI is InChI=1S/C20H28N2O5/c1-13-4-3-5-16(8-13)27-20(25)22-11-15(12-22)19(24)21-10-14-6-7-17(23)18(9-14)26-2/h6-7,9,13,15-16,23H,3-5,8,10-12H2,1-2H3,(H,21,24)/t13-,16-/m1/s1.
What are the key properties of [(1R,3R)-3-methylcyclohexyl] 3-[(4-hydroxy-3-methoxyphenyl)methylcarbamoyl]azetidine-1-carboxylate?
[(1R,3R)-3-methylcyclohexyl] 3-[(4-hydroxy-3-methoxyphenyl)methylcarbamoyl]azetidine-1-carboxylate has a molecular weight of 376.45 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R)-3-methylcyclohexyl] 3-[(4-hydroxy-3-methoxyphenyl)methylcarbamoyl]azetidine-1-carboxylate is sourced from PubChem (CID 70951838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).