3-(3,4-dihydro-2H-azepin-5-yl)propanoic acid

C9H13NO2 — CID 91518044

IUPAC3-(3,4-dihydro-2H-azepin-5-yl)propanoic acid
SMILESO=C(O)CCC1=CC=NCCC1
InChIInChI=1S/C9H13NO2/c11-9(12)4-3-8-2-1-6-10-7-5-8/h5,7H,1-4,6H2,(H,11,12)
InChIKeyLDVPIXYQTKHJGW-UHFFFAOYSA-N
MW167.21 g/mol
LogP1.64
Rot. Bonds3

About 3-(3,4-dihydro-2H-azepin-5-yl)propanoic acid

3-(3,4-dihydro-2H-azepin-5-yl)propanoic acid (PubChem CID 91518044) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-azepin-5-yl)propanoic acid.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-azepin-5-yl)propanoic acid
PubChem CID91518044
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name3-(3,4-dihydro-2H-azepin-5-yl)propanoic acid
SMILESO=C(O)CCC1=CC=NCCC1
InChIInChI=1S/C9H13NO2/c11-9(12)4-3-8-2-1-6-10-7-5-8/h5,7H,1-4,6H2,(H,11,12)
InChIKeyLDVPIXYQTKHJGW-UHFFFAOYSA-N
XLogP1.64
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-azepin-5-yl)propanoic acid?
The IUPAC name of 3-(3,4-dihydro-2H-azepin-5-yl)propanoic acid (CID 91518044) is 3-(3,4-dihydro-2H-azepin-5-yl)propanoic acid.
What is the SMILES notation for 3-(3,4-dihydro-2H-azepin-5-yl)propanoic acid?
The canonical SMILES for 3-(3,4-dihydro-2H-azepin-5-yl)propanoic acid is O=C(O)CCC1=CC=NCCC1.
What is the InChIKey of 3-(3,4-dihydro-2H-azepin-5-yl)propanoic acid?
The InChIKey is LDVPIXYQTKHJGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c11-9(12)4-3-8-2-1-6-10-7-5-8/h5,7H,1-4,6H2,(H,11,12).
What are the key properties of 3-(3,4-dihydro-2H-azepin-5-yl)propanoic acid?
3-(3,4-dihydro-2H-azepin-5-yl)propanoic acid has a molecular weight of 167.21 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-azepin-5-yl)propanoic acid is sourced from PubChem (CID 91518044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).