(4-tert-butylcyclohexyl) 3-[(4-hydroxy-3-methylphenyl)methylcarbamoyl]azetidine-1-carboxylate

C23H34N2O4 — CID 58071629

IUPAC(4-tert-butylcyclohexyl) 3-[(4-hydroxy-3-methylphenyl)methylcarbamoyl]azetidine-1-carboxylate
SMILESCc1cc(CNC(=O)C2CN(C(=O)OC3CCC(C(C)(C)C)CC3)C2)ccc1O
InChIInChI=1S/C23H34N2O4/c1-15-11-16(5-10-20(15)26)12-24-21(27)17-13-25(14-17)22(28)29-19-8-6-18(7-9-19)23(2,3)4/h5,10-11,17-19,26H,6-9,12-14H2,1-4H3,(H,24,27)
InChIKeyZRVKPIZBEXBQFJ-UHFFFAOYSA-N
MW402.54 g/mol
LogP3.99
Rot. Bonds4

About (4-tert-butylcyclohexyl) 3-[(4-hydroxy-3-methylphenyl)methylcarbamoyl]azetidine-1-carboxylate

(4-tert-butylcyclohexyl) 3-[(4-hydroxy-3-methylphenyl)methylcarbamoyl]azetidine-1-carboxylate (PubChem CID 58071629) has the molecular formula C23H34N2O4 and a molecular weight of 402.54 g/mol. Its IUPAC name is (4-tert-butylcyclohexyl) 3-[(4-hydroxy-3-methylphenyl)methylcarbamoyl]azetidine-1-carboxylate.

Molecular Properties

Compound Name(4-tert-butylcyclohexyl) 3-[(4-hydroxy-3-methylphenyl)methylcarbamoyl]azetidine-1-carboxylate
PubChem CID58071629
Molecular FormulaC23H34N2O4
Molecular Weight402.54 g/mol
Exact Mass402.25
IUPAC Name(4-tert-butylcyclohexyl) 3-[(4-hydroxy-3-methylphenyl)methylcarbamoyl]azetidine-1-carboxylate
SMILESCc1cc(CNC(=O)C2CN(C(=O)OC3CCC(C(C)(C)C)CC3)C2)ccc1O
InChIInChI=1S/C23H34N2O4/c1-15-11-16(5-10-20(15)26)12-24-21(27)17-13-25(14-17)22(28)29-19-8-6-18(7-9-19)23(2,3)4/h5,10-11,17-19,26H,6-9,12-14H2,1-4H3,(H,24,27)
InChIKeyZRVKPIZBEXBQFJ-UHFFFAOYSA-N
XLogP3.99
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(4-tert-butylcyclohexyl) 4-[(4-hydroxy-3-methylphenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 58071632
(2-cyclopentylphenyl) 3-[(4-hydroxy-3-methylphenyl)methylcarbamoyl]azetidine-1-carboxylate
CID 58071647
[(1R,3R)-3-methylcyclohexyl] 3-[(4-hydroxy-3-methoxyphenyl)methylcarbamoyl]azetidine-1-carboxylate
CID 70951838
(3-propan-2-ylphenyl) 4-[(4-hydroxy-3-methylphenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 58071635
[(1S,3S)-3-methylcyclohexyl] 4-[(4-hydroxy-3-methoxyphenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 44517550
1-cyclopropyl-2-(4-hydroxy-3-methylphenyl)ethanone
CID 118270884
N-[(4-ethoxy-3-methylphenyl)methyl]azetidine-3-carboxamide
CID 115158856
tert-butyl (3R)-3-[(4-cyanophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 94044438
4-tert-butyl-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]cyclohexane-1-carboxamide
CID 9391433
tert-butyl 3-[(3,4-dihydroxyphenyl)methylamino]azetidine-1-carboxylate
CID 103953629
(3S)-3-cyclopropyl-N-[(4-fluoro-3-methylphenyl)methyl]-3-hydroxybutanamide
CID 97068171
1-(3,5-dimethylbenzoyl)-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 46488775

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylcyclohexyl) 3-[(4-hydroxy-3-methylphenyl)methylcarbamoyl]azetidine-1-carboxylate?
The IUPAC name of (4-tert-butylcyclohexyl) 3-[(4-hydroxy-3-methylphenyl)methylcarbamoyl]azetidine-1-carboxylate (CID 58071629) is (4-tert-butylcyclohexyl) 3-[(4-hydroxy-3-methylphenyl)methylcarbamoyl]azetidine-1-carboxylate.
What is the SMILES notation for (4-tert-butylcyclohexyl) 3-[(4-hydroxy-3-methylphenyl)methylcarbamoyl]azetidine-1-carboxylate?
The canonical SMILES for (4-tert-butylcyclohexyl) 3-[(4-hydroxy-3-methylphenyl)methylcarbamoyl]azetidine-1-carboxylate is Cc1cc(CNC(=O)C2CN(C(=O)OC3CCC(C(C)(C)C)CC3)C2)ccc1O.
What is the InChIKey of (4-tert-butylcyclohexyl) 3-[(4-hydroxy-3-methylphenyl)methylcarbamoyl]azetidine-1-carboxylate?
The InChIKey is ZRVKPIZBEXBQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O4/c1-15-11-16(5-10-20(15)26)12-24-21(27)17-13-25(14-17)22(28)29-19-8-6-18(7-9-19)23(2,3)4/h5,10-11,17-19,26H,6-9,12-14H2,1-4H3,(H,24,27).
What are the key properties of (4-tert-butylcyclohexyl) 3-[(4-hydroxy-3-methylphenyl)methylcarbamoyl]azetidine-1-carboxylate?
(4-tert-butylcyclohexyl) 3-[(4-hydroxy-3-methylphenyl)methylcarbamoyl]azetidine-1-carboxylate has a molecular weight of 402.54 g/mol, XLogP of 3.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylcyclohexyl) 3-[(4-hydroxy-3-methylphenyl)methylcarbamoyl]azetidine-1-carboxylate is sourced from PubChem (CID 58071629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).