1-acetyl-4-[(1-hydroxycycloheptyl)methyl]-1,4-diazepane-6-carboxylic acid

C16H28N2O4 — CID 132649094

IUPAC1-acetyl-4-[(1-hydroxycycloheptyl)methyl]-1,4-diazepane-6-carboxylic acid
SMILESCC(=O)N1CCN(CC2(O)CCCCCC2)CC(C(=O)O)C1
InChIInChI=1S/C16H28N2O4/c1-13(19)18-9-8-17(10-14(11-18)15(20)21)12-16(22)6-4-2-3-5-7-16/h14,22H,2-12H2,1H3,(H,20,21)
InChIKeyVPJRIQJSSYCGQZ-UHFFFAOYSA-N
MW312.41 g/mol
LogP0.94
Rot. Bonds3

About 1-acetyl-4-[(1-hydroxycycloheptyl)methyl]-1,4-diazepane-6-carboxylic acid

1-acetyl-4-[(1-hydroxycycloheptyl)methyl]-1,4-diazepane-6-carboxylic acid (PubChem CID 132649094) has the molecular formula C16H28N2O4 and a molecular weight of 312.41 g/mol. Its IUPAC name is 1-acetyl-4-[(1-hydroxycycloheptyl)methyl]-1,4-diazepane-6-carboxylic acid.

Molecular Properties

Compound Name1-acetyl-4-[(1-hydroxycycloheptyl)methyl]-1,4-diazepane-6-carboxylic acid
PubChem CID132649094
Molecular FormulaC16H28N2O4
Molecular Weight312.41 g/mol
Exact Mass312.20
IUPAC Name1-acetyl-4-[(1-hydroxycycloheptyl)methyl]-1,4-diazepane-6-carboxylic acid
SMILESCC(=O)N1CCN(CC2(O)CCCCCC2)CC(C(=O)O)C1
InChIInChI=1S/C16H28N2O4/c1-13(19)18-9-8-17(10-14(11-18)15(20)21)12-16(22)6-4-2-3-5-7-16/h14,22H,2-12H2,1H3,(H,20,21)
InChIKeyVPJRIQJSSYCGQZ-UHFFFAOYSA-N
XLogP0.94
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-acetyl-4-[(4-hydroxy-1-phenylpiperidin-4-yl)methyl]-1,4-diazepane-6-carboxylic acid
CID 132771183
1-[(1-hydroxycyclohexyl)methyl]piperidine-3-carboxylic acid
CID 65213320
1-[(1-hydroxycyclopentyl)methyl]piperidine-4-carboxylic acid
CID 65213026
1-acetylpiperidine-3-carboxylic acid
CID 14043896
1-[(3S)-4-[(1-hydroxycyclohexyl)methyl]-3-phenylpiperazin-1-yl]ethanone
CID 125008540
1-[4-[(1-hydroxycyclohexyl)methyl]piperazin-1-yl]-2-pyrrolidin-1-ylethanone
CID 110932660
1-acetylpiperidine-3-carboxylic acid;ethane
CID 143204854
4-[4-[(4-acetylpiperazin-1-yl)methyl]-4-hydroxyazepan-1-yl]-4-oxobutanoic acid
CID 110109075
2-[4-[(1-hydroxycyclohexyl)methyl]piperazin-1-yl]acetic acid
CID 65213418
4-hydroxy-4-[(3-methylpyrrolidin-1-yl)methyl]cyclohexane-1-carboxylic acid
CID 106498493
2-[1-[(1-hydroxycyclohexyl)methyl]piperidin-3-yl]-2-methylpropanoic acid
CID 83198071
tert-butyl 4-[(1-hydroxycyclohexyl)methyl]piperazine-1-carboxylate
CID 115750820

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-4-[(1-hydroxycycloheptyl)methyl]-1,4-diazepane-6-carboxylic acid?
The IUPAC name of 1-acetyl-4-[(1-hydroxycycloheptyl)methyl]-1,4-diazepane-6-carboxylic acid (CID 132649094) is 1-acetyl-4-[(1-hydroxycycloheptyl)methyl]-1,4-diazepane-6-carboxylic acid.
What is the SMILES notation for 1-acetyl-4-[(1-hydroxycycloheptyl)methyl]-1,4-diazepane-6-carboxylic acid?
The canonical SMILES for 1-acetyl-4-[(1-hydroxycycloheptyl)methyl]-1,4-diazepane-6-carboxylic acid is CC(=O)N1CCN(CC2(O)CCCCCC2)CC(C(=O)O)C1.
What is the InChIKey of 1-acetyl-4-[(1-hydroxycycloheptyl)methyl]-1,4-diazepane-6-carboxylic acid?
The InChIKey is VPJRIQJSSYCGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O4/c1-13(19)18-9-8-17(10-14(11-18)15(20)21)12-16(22)6-4-2-3-5-7-16/h14,22H,2-12H2,1H3,(H,20,21).
What are the key properties of 1-acetyl-4-[(1-hydroxycycloheptyl)methyl]-1,4-diazepane-6-carboxylic acid?
1-acetyl-4-[(1-hydroxycycloheptyl)methyl]-1,4-diazepane-6-carboxylic acid has a molecular weight of 312.41 g/mol, XLogP of 0.94, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-4-[(1-hydroxycycloheptyl)methyl]-1,4-diazepane-6-carboxylic acid is sourced from PubChem (CID 132649094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).