3-(azepan-1-yl)-3-(3,5-dimethylcyclohex-3-en-1-yl)propanoic acid

C17H29NO2 — CID 103277816

IUPAC3-(azepan-1-yl)-3-(3,5-dimethylcyclohex-3-en-1-yl)propanoic acid
SMILESCC1=CC(C)CC(C(CC(=O)O)N2CCCCCC2)C1
InChIInChI=1S/C17H29NO2/c1-13-9-14(2)11-15(10-13)16(12-17(19)20)18-7-5-3-4-6-8-18/h9,13,15-16H,3-8,10-12H2,1-2H3,(H,19,20)
InChIKeyNIWYCMNHHZGZSU-UHFFFAOYSA-N
MW279.42 g/mol
LogP3.70
Rot. Bonds4

About 3-(azepan-1-yl)-3-(3,5-dimethylcyclohex-3-en-1-yl)propanoic acid

3-(azepan-1-yl)-3-(3,5-dimethylcyclohex-3-en-1-yl)propanoic acid (PubChem CID 103277816) has the molecular formula C17H29NO2 and a molecular weight of 279.42 g/mol. Its IUPAC name is 3-(azepan-1-yl)-3-(3,5-dimethylcyclohex-3-en-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(azepan-1-yl)-3-(3,5-dimethylcyclohex-3-en-1-yl)propanoic acid
PubChem CID103277816
Molecular FormulaC17H29NO2
Molecular Weight279.42 g/mol
Exact Mass279.22
IUPAC Name3-(azepan-1-yl)-3-(3,5-dimethylcyclohex-3-en-1-yl)propanoic acid
SMILESCC1=CC(C)CC(C(CC(=O)O)N2CCCCCC2)C1
InChIInChI=1S/C17H29NO2/c1-13-9-14(2)11-15(10-13)16(12-17(19)20)18-7-5-3-4-6-8-18/h9,13,15-16H,3-8,10-12H2,1-2H3,(H,19,20)
InChIKeyNIWYCMNHHZGZSU-UHFFFAOYSA-N
XLogP3.70
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.42
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(azepan-1-yl)-2-(3,5-dimethylcyclohex-3-en-1-yl)acetic acid
CID 103277729
3-methyl-4-piperidin-1-ylpentanoic acid
CID 82397674
ethyl 3-(azepan-1-yl)-3-cyclopropylpropanoate
CID 64528013
3-(6-methyl-3-pyridinyl)-3-piperidin-1-ylpropanoic acid
CID 104823824
5-phenyl-3-pyrrolidin-1-ylhexanoic acid
CID 64526378
3-(3,5-difluorophenyl)-3-pyrrolidin-1-ylpropanoic acid
CID 106534415
3-(azepan-1-yl)-3-(5-methylthiophen-2-yl)propanoic acid
CID 64527523
2-(3-azidopropylamino)-2-(3,5-dimethylcyclohex-3-en-1-yl)acetamide
CID 103277372
(3R)-3-(4-fluorophenyl)-3-piperidin-1-ylpropanoic acid
CID 94690411
3-pyrrolidin-1-yl-3-(2,4,6-trimethylphenyl)propanoic acid
CID 64527351
3-cyclopropyl-3-(2,5-dihydropyrrol-1-yl)propanoic acid
CID 82002613
ethyl 3-(oxan-4-yl)-3-piperidin-1-ylpropanoate
CID 64541395

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-yl)-3-(3,5-dimethylcyclohex-3-en-1-yl)propanoic acid?
The IUPAC name of 3-(azepan-1-yl)-3-(3,5-dimethylcyclohex-3-en-1-yl)propanoic acid (CID 103277816) is 3-(azepan-1-yl)-3-(3,5-dimethylcyclohex-3-en-1-yl)propanoic acid.
What is the SMILES notation for 3-(azepan-1-yl)-3-(3,5-dimethylcyclohex-3-en-1-yl)propanoic acid?
The canonical SMILES for 3-(azepan-1-yl)-3-(3,5-dimethylcyclohex-3-en-1-yl)propanoic acid is CC1=CC(C)CC(C(CC(=O)O)N2CCCCCC2)C1.
What is the InChIKey of 3-(azepan-1-yl)-3-(3,5-dimethylcyclohex-3-en-1-yl)propanoic acid?
The InChIKey is NIWYCMNHHZGZSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO2/c1-13-9-14(2)11-15(10-13)16(12-17(19)20)18-7-5-3-4-6-8-18/h9,13,15-16H,3-8,10-12H2,1-2H3,(H,19,20).
What are the key properties of 3-(azepan-1-yl)-3-(3,5-dimethylcyclohex-3-en-1-yl)propanoic acid?
3-(azepan-1-yl)-3-(3,5-dimethylcyclohex-3-en-1-yl)propanoic acid has a molecular weight of 279.42 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-yl)-3-(3,5-dimethylcyclohex-3-en-1-yl)propanoic acid is sourced from PubChem (CID 103277816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).