2-(1,4-diazepan-1-yl)butanoic acid

C9H18N2O2 — CID 60992815

IUPAC2-(1,4-diazepan-1-yl)butanoic acid
SMILESCCC(C(=O)O)N1CCCNCC1
InChIInChI=1S/C9H18N2O2/c1-2-8(9(12)13)11-6-3-4-10-5-7-11/h8,10H,2-7H2,1H3,(H,12,13)
InChIKeyAXJVIDCXZGGPHQ-UHFFFAOYSA-N
MW186.25 g/mol
LogP0.14
Rot. Bonds3

About 2-(1,4-diazepan-1-yl)butanoic acid

2-(1,4-diazepan-1-yl)butanoic acid (PubChem CID 60992815) has the molecular formula C9H18N2O2 and a molecular weight of 186.25 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)butanoic acid.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)butanoic acid
PubChem CID60992815
Molecular FormulaC9H18N2O2
Molecular Weight186.25 g/mol
Exact Mass186.14
IUPAC Name2-(1,4-diazepan-1-yl)butanoic acid
SMILESCCC(C(=O)O)N1CCCNCC1
InChIInChI=1S/C9H18N2O2/c1-2-8(9(12)13)11-6-3-4-10-5-7-11/h8,10H,2-7H2,1H3,(H,12,13)
InChIKeyAXJVIDCXZGGPHQ-UHFFFAOYSA-N
XLogP0.14
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)butanoic acid?
The IUPAC name of 2-(1,4-diazepan-1-yl)butanoic acid (CID 60992815) is 2-(1,4-diazepan-1-yl)butanoic acid.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)butanoic acid?
The canonical SMILES for 2-(1,4-diazepan-1-yl)butanoic acid is CCC(C(=O)O)N1CCCNCC1.
What is the InChIKey of 2-(1,4-diazepan-1-yl)butanoic acid?
The InChIKey is AXJVIDCXZGGPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O2/c1-2-8(9(12)13)11-6-3-4-10-5-7-11/h8,10H,2-7H2,1H3,(H,12,13).
What are the key properties of 2-(1,4-diazepan-1-yl)butanoic acid?
2-(1,4-diazepan-1-yl)butanoic acid has a molecular weight of 186.25 g/mol, XLogP of 0.14, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-yl)butanoic acid is sourced from PubChem (CID 60992815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).