5-propyl-2,3,6,7-tetrahydro-1H-azepine-2-carboxylic acid

C10H17NO2 — CID 18446309

IUPAC5-propyl-2,3,6,7-tetrahydro-1H-azepine-2-carboxylic acid
SMILESCCCC1=CCC(C(=O)O)NCC1
InChIInChI=1S/C10H17NO2/c1-2-3-8-4-5-9(10(12)13)11-7-6-8/h4,9,11H,2-3,5-7H2,1H3,(H,12,13)
InChIKeyMEOUOTPKZVPTEJ-UHFFFAOYSA-N
MW183.25 g/mol
LogP1.55
Rot. Bonds3

About 5-propyl-2,3,6,7-tetrahydro-1H-azepine-2-carboxylic acid

5-propyl-2,3,6,7-tetrahydro-1H-azepine-2-carboxylic acid (PubChem CID 18446309) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is 5-propyl-2,3,6,7-tetrahydro-1H-azepine-2-carboxylic acid.

Molecular Properties

Compound Name5-propyl-2,3,6,7-tetrahydro-1H-azepine-2-carboxylic acid
PubChem CID18446309
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Name5-propyl-2,3,6,7-tetrahydro-1H-azepine-2-carboxylic acid
SMILESCCCC1=CCC(C(=O)O)NCC1
InChIInChI=1S/C10H17NO2/c1-2-3-8-4-5-9(10(12)13)11-7-6-8/h4,9,11H,2-3,5-7H2,1H3,(H,12,13)
InChIKeyMEOUOTPKZVPTEJ-UHFFFAOYSA-N
XLogP1.55
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-propyl-2,3,6,7-tetrahydro-1H-azepine-2-carboxylic acid?
The IUPAC name of 5-propyl-2,3,6,7-tetrahydro-1H-azepine-2-carboxylic acid (CID 18446309) is 5-propyl-2,3,6,7-tetrahydro-1H-azepine-2-carboxylic acid.
What is the SMILES notation for 5-propyl-2,3,6,7-tetrahydro-1H-azepine-2-carboxylic acid?
The canonical SMILES for 5-propyl-2,3,6,7-tetrahydro-1H-azepine-2-carboxylic acid is CCCC1=CCC(C(=O)O)NCC1.
What is the InChIKey of 5-propyl-2,3,6,7-tetrahydro-1H-azepine-2-carboxylic acid?
The InChIKey is MEOUOTPKZVPTEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2/c1-2-3-8-4-5-9(10(12)13)11-7-6-8/h4,9,11H,2-3,5-7H2,1H3,(H,12,13).
What are the key properties of 5-propyl-2,3,6,7-tetrahydro-1H-azepine-2-carboxylic acid?
5-propyl-2,3,6,7-tetrahydro-1H-azepine-2-carboxylic acid has a molecular weight of 183.25 g/mol, XLogP of 1.55, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propyl-2,3,6,7-tetrahydro-1H-azepine-2-carboxylic acid is sourced from PubChem (CID 18446309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).