6-hydroxy-4-[(3-methylphenyl)methyl]-3-oxo-1,4-diazepane-1-carboxylic acid

C14H18N2O4 — CID 122540010

IUPAC6-hydroxy-4-[(3-methylphenyl)methyl]-3-oxo-1,4-diazepane-1-carboxylic acid
SMILESCc1cccc(CN2CC(O)CN(C(=O)O)CC2=O)c1
InChIInChI=1S/C14H18N2O4/c1-10-3-2-4-11(5-10)6-15-7-12(17)8-16(14(19)20)9-13(15)18/h2-5,12,17H,6-9H2,1H3,(H,19,20)
InChIKeyDDBCIKITNOTQNP-UHFFFAOYSA-N
MW278.31 g/mol
LogP0.68
Rot. Bonds2

About 6-hydroxy-4-[(3-methylphenyl)methyl]-3-oxo-1,4-diazepane-1-carboxylic acid

6-hydroxy-4-[(3-methylphenyl)methyl]-3-oxo-1,4-diazepane-1-carboxylic acid (PubChem CID 122540010) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 6-hydroxy-4-[(3-methylphenyl)methyl]-3-oxo-1,4-diazepane-1-carboxylic acid.

Molecular Properties

Compound Name6-hydroxy-4-[(3-methylphenyl)methyl]-3-oxo-1,4-diazepane-1-carboxylic acid
PubChem CID122540010
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name6-hydroxy-4-[(3-methylphenyl)methyl]-3-oxo-1,4-diazepane-1-carboxylic acid
SMILESCc1cccc(CN2CC(O)CN(C(=O)O)CC2=O)c1
InChIInChI=1S/C14H18N2O4/c1-10-3-2-4-11(5-10)6-15-7-12(17)8-16(14(19)20)9-13(15)18/h2-5,12,17H,6-9H2,1H3,(H,19,20)
InChIKeyDDBCIKITNOTQNP-UHFFFAOYSA-N
XLogP0.68
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2R)-2-hydroxypropanoyl]-1-[(3-methylphenyl)methyl]piperazin-2-one
CID 95870160
1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-(3-methylphenyl)ethanone
CID 66291636
4-acetyl-6-[(3-fluorophenyl)methoxy]-1-[(3-methylphenyl)methyl]-1,4-diazepan-2-one
CID 122540039
benzyl 4-(1,3-benzodioxol-5-ylmethyl)-6-hydroxy-3-oxo-1,4-diazepane-1-carboxylate
CID 134786884
1-[(3-methylphenyl)methyl]-4-[3-[(3R)-1-methylpiperidin-3-yl]propanoyl]piperazin-2-one
CID 95142391
ethyl 6-hydroxy-4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-diazepane-1-carboxylate
CID 118738613
1-benzyl-6-(cyclopropylmethoxy)-4-(3-methylbenzoyl)-1,4-diazepan-2-one
CID 45159074
4-benzyl-3-oxopiperazine-1-carboxylic acid
CID 68915236
(5R)-5-[3-[4-[(3-methylphenyl)methyl]-3-oxopiperazin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione
CID 97118518
4-[2-(4-chlorophenyl)-2-hydroxyacetyl]-1-[(3-methylphenyl)methyl]piperazin-2-one
CID 70782108
4-[(3-methylphenyl)methyl]piperidine-1-carboxylic acid
CID 69344046
1-[[3-[(dimethylamino)methyl]phenyl]methyl]-4-hydroxypyrrolidin-2-one
CID 168702100

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-4-[(3-methylphenyl)methyl]-3-oxo-1,4-diazepane-1-carboxylic acid?
The IUPAC name of 6-hydroxy-4-[(3-methylphenyl)methyl]-3-oxo-1,4-diazepane-1-carboxylic acid (CID 122540010) is 6-hydroxy-4-[(3-methylphenyl)methyl]-3-oxo-1,4-diazepane-1-carboxylic acid.
What is the SMILES notation for 6-hydroxy-4-[(3-methylphenyl)methyl]-3-oxo-1,4-diazepane-1-carboxylic acid?
The canonical SMILES for 6-hydroxy-4-[(3-methylphenyl)methyl]-3-oxo-1,4-diazepane-1-carboxylic acid is Cc1cccc(CN2CC(O)CN(C(=O)O)CC2=O)c1.
What is the InChIKey of 6-hydroxy-4-[(3-methylphenyl)methyl]-3-oxo-1,4-diazepane-1-carboxylic acid?
The InChIKey is DDBCIKITNOTQNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-10-3-2-4-11(5-10)6-15-7-12(17)8-16(14(19)20)9-13(15)18/h2-5,12,17H,6-9H2,1H3,(H,19,20).
What are the key properties of 6-hydroxy-4-[(3-methylphenyl)methyl]-3-oxo-1,4-diazepane-1-carboxylic acid?
6-hydroxy-4-[(3-methylphenyl)methyl]-3-oxo-1,4-diazepane-1-carboxylic acid has a molecular weight of 278.31 g/mol, XLogP of 0.68, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-4-[(3-methylphenyl)methyl]-3-oxo-1,4-diazepane-1-carboxylic acid is sourced from PubChem (CID 122540010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).