2-methylpropyl 4-[(4-chlorophenyl)methyl]-6-hydroxy-3-oxo-1,4-diazepane-1-carboxylate

C17H23ClN2O4 — CID 118738690

IUPAC2-methylpropyl 4-[(4-chlorophenyl)methyl]-6-hydroxy-3-oxo-1,4-diazepane-1-carboxylate
SMILESCC(C)COC(=O)N1CC(=O)N(Cc2ccc(Cl)cc2)CC(O)C1
InChIInChI=1S/C17H23ClN2O4/c1-12(2)11-24-17(23)20-9-15(21)8-19(16(22)10-20)7-13-3-5-14(18)6-4-13/h3-6,12,15,21H,7-11H2,1-2H3
InChIKeyJSPGFVHQEISAEZ-UHFFFAOYSA-N
MW354.83 g/mol
LogP2.14
Rot. Bonds4

About 2-methylpropyl 4-[(4-chlorophenyl)methyl]-6-hydroxy-3-oxo-1,4-diazepane-1-carboxylate

2-methylpropyl 4-[(4-chlorophenyl)methyl]-6-hydroxy-3-oxo-1,4-diazepane-1-carboxylate (PubChem CID 118738690) has the molecular formula C17H23ClN2O4 and a molecular weight of 354.83 g/mol. Its IUPAC name is 2-methylpropyl 4-[(4-chlorophenyl)methyl]-6-hydroxy-3-oxo-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 4-[(4-chlorophenyl)methyl]-6-hydroxy-3-oxo-1,4-diazepane-1-carboxylate
PubChem CID118738690
Molecular FormulaC17H23ClN2O4
Molecular Weight354.83 g/mol
Exact Mass354.13
IUPAC Name2-methylpropyl 4-[(4-chlorophenyl)methyl]-6-hydroxy-3-oxo-1,4-diazepane-1-carboxylate
SMILESCC(C)COC(=O)N1CC(=O)N(Cc2ccc(Cl)cc2)CC(O)C1
InChIInChI=1S/C17H23ClN2O4/c1-12(2)11-24-17(23)20-9-15(21)8-19(16(22)10-20)7-13-3-5-14(18)6-4-13/h3-6,12,15,21H,7-11H2,1-2H3
InChIKeyJSPGFVHQEISAEZ-UHFFFAOYSA-N
XLogP2.14
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.83
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[(4-chlorophenyl)methyl]-6-hydroxy-3-oxo-1,4-diazepane-1-carboxylate?
The IUPAC name of 2-methylpropyl 4-[(4-chlorophenyl)methyl]-6-hydroxy-3-oxo-1,4-diazepane-1-carboxylate (CID 118738690) is 2-methylpropyl 4-[(4-chlorophenyl)methyl]-6-hydroxy-3-oxo-1,4-diazepane-1-carboxylate.
What is the SMILES notation for 2-methylpropyl 4-[(4-chlorophenyl)methyl]-6-hydroxy-3-oxo-1,4-diazepane-1-carboxylate?
The canonical SMILES for 2-methylpropyl 4-[(4-chlorophenyl)methyl]-6-hydroxy-3-oxo-1,4-diazepane-1-carboxylate is CC(C)COC(=O)N1CC(=O)N(Cc2ccc(Cl)cc2)CC(O)C1.
What is the InChIKey of 2-methylpropyl 4-[(4-chlorophenyl)methyl]-6-hydroxy-3-oxo-1,4-diazepane-1-carboxylate?
The InChIKey is JSPGFVHQEISAEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O4/c1-12(2)11-24-17(23)20-9-15(21)8-19(16(22)10-20)7-13-3-5-14(18)6-4-13/h3-6,12,15,21H,7-11H2,1-2H3.
What are the key properties of 2-methylpropyl 4-[(4-chlorophenyl)methyl]-6-hydroxy-3-oxo-1,4-diazepane-1-carboxylate?
2-methylpropyl 4-[(4-chlorophenyl)methyl]-6-hydroxy-3-oxo-1,4-diazepane-1-carboxylate has a molecular weight of 354.83 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-[(4-chlorophenyl)methyl]-6-hydroxy-3-oxo-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 118738690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).