3-[cyclohex-3-ene-1-carbonyl(cyclopropyl)amino]propanoic acid

C13H19NO3 — CID 60844345

IUPAC3-[cyclohex-3-ene-1-carbonyl(cyclopropyl)amino]propanoic acid
SMILESO=C(O)CCN(C(=O)C1CC=CCC1)C1CC1
InChIInChI=1S/C13H19NO3/c15-12(16)8-9-14(11-6-7-11)13(17)10-4-2-1-3-5-10/h1-2,10-11H,3-9H2,(H,15,16)
InChIKeyGRYUVNURPXQHPH-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.81
Rot. Bonds5

About 3-[cyclohex-3-ene-1-carbonyl(cyclopropyl)amino]propanoic acid

3-[cyclohex-3-ene-1-carbonyl(cyclopropyl)amino]propanoic acid (PubChem CID 60844345) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 3-[cyclohex-3-ene-1-carbonyl(cyclopropyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[cyclohex-3-ene-1-carbonyl(cyclopropyl)amino]propanoic acid
PubChem CID60844345
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name3-[cyclohex-3-ene-1-carbonyl(cyclopropyl)amino]propanoic acid
SMILESO=C(O)CCN(C(=O)C1CC=CCC1)C1CC1
InChIInChI=1S/C13H19NO3/c15-12(16)8-9-14(11-6-7-11)13(17)10-4-2-1-3-5-10/h1-2,10-11H,3-9H2,(H,15,16)
InChIKeyGRYUVNURPXQHPH-UHFFFAOYSA-N
XLogP1.81
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.81
H-Bond Donors ≤ 51
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 3-[cyclohex-3-ene-1-carbonyl(cyclopropyl)amino]propanoic acid?
The IUPAC name of 3-[cyclohex-3-ene-1-carbonyl(cyclopropyl)amino]propanoic acid (CID 60844345) is 3-[cyclohex-3-ene-1-carbonyl(cyclopropyl)amino]propanoic acid.
What is the SMILES notation for 3-[cyclohex-3-ene-1-carbonyl(cyclopropyl)amino]propanoic acid?
The canonical SMILES for 3-[cyclohex-3-ene-1-carbonyl(cyclopropyl)amino]propanoic acid is O=C(O)CCN(C(=O)C1CC=CCC1)C1CC1.
What is the InChIKey of 3-[cyclohex-3-ene-1-carbonyl(cyclopropyl)amino]propanoic acid?
The InChIKey is GRYUVNURPXQHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c15-12(16)8-9-14(11-6-7-11)13(17)10-4-2-1-3-5-10/h1-2,10-11H,3-9H2,(H,15,16).
What are the key properties of 3-[cyclohex-3-ene-1-carbonyl(cyclopropyl)amino]propanoic acid?
3-[cyclohex-3-ene-1-carbonyl(cyclopropyl)amino]propanoic acid has a molecular weight of 237.30 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclohex-3-ene-1-carbonyl(cyclopropyl)amino]propanoic acid is sourced from PubChem (CID 60844345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).