2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propanoic acid

C9H16N2O2 — CID 21203676

IUPAC2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propanoic acid
SMILESCC(NC1=NCCCCC1)C(=O)O
InChIInChI=1S/C9H16N2O2/c1-7(9(12)13)11-8-5-3-2-4-6-10-8/h7H,2-6H2,1H3,(H,10,11)(H,12,13)
InChIKeyRCEXRBVDXVCUEB-UHFFFAOYSA-N
MW184.24 g/mol
LogP1.02
Rot. Bonds2

About 2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propanoic acid

2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propanoic acid (PubChem CID 21203676) has the molecular formula C9H16N2O2 and a molecular weight of 184.24 g/mol. Its IUPAC name is 2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propanoic acid.

Molecular Properties

Compound Name2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propanoic acid
PubChem CID21203676
Molecular FormulaC9H16N2O2
Molecular Weight184.24 g/mol
Exact Mass184.12
IUPAC Name2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propanoic acid
SMILESCC(NC1=NCCCCC1)C(=O)O
InChIInChI=1S/C9H16N2O2/c1-7(9(12)13)11-8-5-3-2-4-6-10-8/h7H,2-6H2,1H3,(H,10,11)(H,12,13)
InChIKeyRCEXRBVDXVCUEB-UHFFFAOYSA-N
XLogP1.02
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propanoic acid?
The IUPAC name of 2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propanoic acid (CID 21203676) is 2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propanoic acid.
What is the SMILES notation for 2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propanoic acid?
The canonical SMILES for 2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propanoic acid is CC(NC1=NCCCCC1)C(=O)O.
What is the InChIKey of 2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propanoic acid?
The InChIKey is RCEXRBVDXVCUEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2/c1-7(9(12)13)11-8-5-3-2-4-6-10-8/h7H,2-6H2,1H3,(H,10,11)(H,12,13).
What are the key properties of 2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propanoic acid?
2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propanoic acid has a molecular weight of 184.24 g/mol, XLogP of 1.02, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propanoic acid is sourced from PubChem (CID 21203676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).