1-(1,4-diazepane-1-carbonyl)cyclobutane-1-carboxylic acid

C11H18N2O3 — CID 62096963

IUPAC1-(1,4-diazepane-1-carbonyl)cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(C(=O)N2CCCNCC2)CCC1
InChIInChI=1S/C11H18N2O3/c14-9(11(10(15)16)3-1-4-11)13-7-2-5-12-6-8-13/h12H,1-8H2,(H,15,16)
InChIKeyKMICWEUCODLSAU-UHFFFAOYSA-N
MW226.28 g/mol
LogP0.06
Rot. Bonds2

About 1-(1,4-diazepane-1-carbonyl)cyclobutane-1-carboxylic acid

1-(1,4-diazepane-1-carbonyl)cyclobutane-1-carboxylic acid (PubChem CID 62096963) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is 1-(1,4-diazepane-1-carbonyl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(1,4-diazepane-1-carbonyl)cyclobutane-1-carboxylic acid
PubChem CID62096963
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Name1-(1,4-diazepane-1-carbonyl)cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(C(=O)N2CCCNCC2)CCC1
InChIInChI=1S/C11H18N2O3/c14-9(11(10(15)16)3-1-4-11)13-7-2-5-12-6-8-13/h12H,1-8H2,(H,15,16)
InChIKeyKMICWEUCODLSAU-UHFFFAOYSA-N
XLogP0.06
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazepane-1-carbonyl)cyclobutane-1-carboxylic acid?
The IUPAC name of 1-(1,4-diazepane-1-carbonyl)cyclobutane-1-carboxylic acid (CID 62096963) is 1-(1,4-diazepane-1-carbonyl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(1,4-diazepane-1-carbonyl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(1,4-diazepane-1-carbonyl)cyclobutane-1-carboxylic acid is O=C(O)C1(C(=O)N2CCCNCC2)CCC1.
What is the InChIKey of 1-(1,4-diazepane-1-carbonyl)cyclobutane-1-carboxylic acid?
The InChIKey is KMICWEUCODLSAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3/c14-9(11(10(15)16)3-1-4-11)13-7-2-5-12-6-8-13/h12H,1-8H2,(H,15,16).
What are the key properties of 1-(1,4-diazepane-1-carbonyl)cyclobutane-1-carboxylic acid?
1-(1,4-diazepane-1-carbonyl)cyclobutane-1-carboxylic acid has a molecular weight of 226.28 g/mol, XLogP of 0.06, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-diazepane-1-carbonyl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 62096963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).