3-[[2-(cyclohexen-1-yl)acetyl]-cyclopropylamino]propanoic acid

C14H21NO3 — CID 63564407

IUPAC3-[[2-(cyclohexen-1-yl)acetyl]-cyclopropylamino]propanoic acid
SMILESO=C(O)CCN(C(=O)CC1=CCCCC1)C1CC1
InChIInChI=1S/C14H21NO3/c16-13(10-11-4-2-1-3-5-11)15(12-6-7-12)9-8-14(17)18/h4,12H,1-3,5-10H2,(H,17,18)
InChIKeyXXLGXYJDCFSCSE-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.34
Rot. Bonds6

About 3-[[2-(cyclohexen-1-yl)acetyl]-cyclopropylamino]propanoic acid

3-[[2-(cyclohexen-1-yl)acetyl]-cyclopropylamino]propanoic acid (PubChem CID 63564407) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 3-[[2-(cyclohexen-1-yl)acetyl]-cyclopropylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(cyclohexen-1-yl)acetyl]-cyclopropylamino]propanoic acid
PubChem CID63564407
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name3-[[2-(cyclohexen-1-yl)acetyl]-cyclopropylamino]propanoic acid
SMILESO=C(O)CCN(C(=O)CC1=CCCCC1)C1CC1
InChIInChI=1S/C14H21NO3/c16-13(10-11-4-2-1-3-5-11)15(12-6-7-12)9-8-14(17)18/h4,12H,1-3,5-10H2,(H,17,18)
InChIKeyXXLGXYJDCFSCSE-UHFFFAOYSA-N
XLogP2.34
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.34
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-(cyclohexen-1-yl)-N-methyl-N-[4-(methylamino)cyclohexyl]acetamide
CID 79110452
3-[2-(cyclopenten-1-yl)ethylcarbamoyl-cyclopropylamino]propanoic acid
CID 106178497
2-[[2-(cyclohexen-1-yl)acetyl]-methylamino]acetic acid
CID 63563829
2-(cyclohexen-1-yl)-N-methyl-N-piperidin-4-ylacetamide
CID 63564422
3-[2-(cyclohexen-1-yl)ethyl-(cyclopropanecarbonyl)amino]propanoic acid
CID 82323978
3-[[2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl]amino]propanoic acid
CID 43466450
3-[cyclopropyl-[3-(propan-2-ylamino)propanoyl]amino]propanoic acid
CID 61160293
3-[2-(cyclohexen-1-yl)ethyl-(2-methylpropanoyl)amino]propanoic acid
CID 82323648
3-[cyclopropyl-(2-pyridin-2-ylacetyl)amino]propanoic acid
CID 54926408
methyl 3-[[2-(cyclohexen-1-yl)acetyl]-(2-methoxyethyl)amino]propanoate
CID 78959270
1-(cyclohexen-1-yl)-3-cyclopropylpropan-2-one
CID 116659708
6-[[2-(cyclohexen-1-yl)acetyl]amino]hexanoic acid
CID 63565537

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(cyclohexen-1-yl)acetyl]-cyclopropylamino]propanoic acid?
The IUPAC name of 3-[[2-(cyclohexen-1-yl)acetyl]-cyclopropylamino]propanoic acid (CID 63564407) is 3-[[2-(cyclohexen-1-yl)acetyl]-cyclopropylamino]propanoic acid.
What is the SMILES notation for 3-[[2-(cyclohexen-1-yl)acetyl]-cyclopropylamino]propanoic acid?
The canonical SMILES for 3-[[2-(cyclohexen-1-yl)acetyl]-cyclopropylamino]propanoic acid is O=C(O)CCN(C(=O)CC1=CCCCC1)C1CC1.
What is the InChIKey of 3-[[2-(cyclohexen-1-yl)acetyl]-cyclopropylamino]propanoic acid?
The InChIKey is XXLGXYJDCFSCSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c16-13(10-11-4-2-1-3-5-11)15(12-6-7-12)9-8-14(17)18/h4,12H,1-3,5-10H2,(H,17,18).
What are the key properties of 3-[[2-(cyclohexen-1-yl)acetyl]-cyclopropylamino]propanoic acid?
3-[[2-(cyclohexen-1-yl)acetyl]-cyclopropylamino]propanoic acid has a molecular weight of 251.33 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(cyclohexen-1-yl)acetyl]-cyclopropylamino]propanoic acid is sourced from PubChem (CID 63564407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).