1-[[(4-acetyl-1,4-diazepane-1-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid

C14H23N3O4 — CID 115446651

IUPAC1-[[(4-acetyl-1,4-diazepane-1-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid
SMILESCC(=O)N1CCCN(C(=O)NCC2(C(=O)O)CCC2)CC1
InChIInChI=1S/C14H23N3O4/c1-11(18)16-6-3-7-17(9-8-16)13(21)15-10-14(12(19)20)4-2-5-14/h2-10H2,1H3,(H,15,21)(H,19,20)
InChIKeyKANUIHLCWAMYQA-UHFFFAOYSA-N
MW297.36 g/mol
LogP0.51
Rot. Bonds3

About 1-[[(4-acetyl-1,4-diazepane-1-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid

1-[[(4-acetyl-1,4-diazepane-1-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid (PubChem CID 115446651) has the molecular formula C14H23N3O4 and a molecular weight of 297.36 g/mol. Its IUPAC name is 1-[[(4-acetyl-1,4-diazepane-1-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(4-acetyl-1,4-diazepane-1-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid
PubChem CID115446651
Molecular FormulaC14H23N3O4
Molecular Weight297.36 g/mol
Exact Mass297.17
IUPAC Name1-[[(4-acetyl-1,4-diazepane-1-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid
SMILESCC(=O)N1CCCN(C(=O)NCC2(C(=O)O)CCC2)CC1
InChIInChI=1S/C14H23N3O4/c1-11(18)16-6-3-7-17(9-8-16)13(21)15-10-14(12(19)20)4-2-5-14/h2-10H2,1H3,(H,15,21)(H,19,20)
InChIKeyKANUIHLCWAMYQA-UHFFFAOYSA-N
XLogP0.51
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[(4-methyl-1,4-diazepane-1-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 115446252
1-[(8-azaspiro[4.5]decane-8-carbonylamino)methyl]cyclobutane-1-carboxylic acid
CID 115446802
4-[[(4-methyl-1,4-diazepane-1-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 115440266
1-[(1,4-diazepane-1-carbonylamino)methyl]cyclopentane-1-carboxylic acid
CID 115434085
1-[[(2,2-dimethylpyrrolidine-1-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 113311419
1-[[(4-propan-2-ylpiperazine-1-carbonyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 113312419
1-[(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)methyl]cyclobutane-1-carboxylic acid
CID 113335992
1-[[(4-ethylpiperidine-1-carbonyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 115434102
1-[[(3,4-dimethylpiperazine-1-carbonyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 115434335
1-[[(3-methoxy-3-methylpiperidine-1-carbonyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 107394038
1-[[(3-methoxypiperidine-1-carbonyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 102963018
1-[[(2-methylmorpholine-4-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 113311291

Frequently Asked Questions

What is the IUPAC name of 1-[[(4-acetyl-1,4-diazepane-1-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[(4-acetyl-1,4-diazepane-1-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid (CID 115446651) is 1-[[(4-acetyl-1,4-diazepane-1-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[(4-acetyl-1,4-diazepane-1-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[(4-acetyl-1,4-diazepane-1-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid is CC(=O)N1CCCN(C(=O)NCC2(C(=O)O)CCC2)CC1.
What is the InChIKey of 1-[[(4-acetyl-1,4-diazepane-1-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid?
The InChIKey is KANUIHLCWAMYQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O4/c1-11(18)16-6-3-7-17(9-8-16)13(21)15-10-14(12(19)20)4-2-5-14/h2-10H2,1H3,(H,15,21)(H,19,20).
What are the key properties of 1-[[(4-acetyl-1,4-diazepane-1-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid?
1-[[(4-acetyl-1,4-diazepane-1-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid has a molecular weight of 297.36 g/mol, XLogP of 0.51, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(4-acetyl-1,4-diazepane-1-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 115446651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).