3-[(cyclohex-3-ene-1-carbonylamino)methyl]pentanoic acid

C13H21NO3 — CID 81066101

IUPAC3-[(cyclohex-3-ene-1-carbonylamino)methyl]pentanoic acid
SMILESCCC(CNC(=O)C1CC=CCC1)CC(=O)O
InChIInChI=1S/C13H21NO3/c1-2-10(8-12(15)16)9-14-13(17)11-6-4-3-5-7-11/h3-4,10-11H,2,5-9H2,1H3,(H,14,17)(H,15,16)
InChIKeyDXIXDNIRPSFMCA-UHFFFAOYSA-N
MW239.31 g/mol
LogP1.96
Rot. Bonds6

About 3-[(cyclohex-3-ene-1-carbonylamino)methyl]pentanoic acid

3-[(cyclohex-3-ene-1-carbonylamino)methyl]pentanoic acid (PubChem CID 81066101) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 3-[(cyclohex-3-ene-1-carbonylamino)methyl]pentanoic acid.

Molecular Properties

Compound Name3-[(cyclohex-3-ene-1-carbonylamino)methyl]pentanoic acid
PubChem CID81066101
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name3-[(cyclohex-3-ene-1-carbonylamino)methyl]pentanoic acid
SMILESCCC(CNC(=O)C1CC=CCC1)CC(=O)O
InChIInChI=1S/C13H21NO3/c1-2-10(8-12(15)16)9-14-13(17)11-6-4-3-5-7-11/h3-4,10-11H,2,5-9H2,1H3,(H,14,17)(H,15,16)
InChIKeyDXIXDNIRPSFMCA-UHFFFAOYSA-N
XLogP1.96
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(piperidine-4-carbonylamino)methyl]pentanoic acid
CID 81072442
3-[(2,3-dihydro-1H-indene-2-carbonylamino)methyl]pentanoic acid
CID 106892446
3-(cyclohex-3-ene-1-carbonylamino)propanoic acid
CID 24699989
(1R)-N-[2-oxo-2-(propan-2-ylamino)ethyl]cyclohex-3-ene-1-carboxamide
CID 27742839
(1R)-N-[(2S)-2-(dimethylamino)-2-phenylethyl]cyclohex-3-ene-1-carboxamide
CID 32730507
(1S)-N-[(2R)-2-(dimethylamino)-2-phenylethyl]cyclohex-3-ene-1-carboxamide
CID 32730513
(1R)-N-[2-(2-methylpropanoylamino)ethyl]cyclohex-3-ene-1-carboxamide
CID 25474228
3-[(azepane-2-carbonylamino)methyl]pentanoic acid
CID 81072934
(1R)-N-[3-[[(1S)-cyclohex-3-ene-1-carbonyl]amino]-2,2-dimethylpropyl]cyclohex-3-ene-1-carboxamide
CID 95621362
2-(cyclohex-3-ene-1-carbonylamino)propanoic acid
CID 24705199
3-[[(2-aminocyclopentanecarbonyl)amino]methyl]pentanoic acid
CID 81073216
N-hex-5-yn-3-ylcyclohex-3-ene-1-carboxamide
CID 115647412

Frequently Asked Questions

What is the IUPAC name of 3-[(cyclohex-3-ene-1-carbonylamino)methyl]pentanoic acid?
The IUPAC name of 3-[(cyclohex-3-ene-1-carbonylamino)methyl]pentanoic acid (CID 81066101) is 3-[(cyclohex-3-ene-1-carbonylamino)methyl]pentanoic acid.
What is the SMILES notation for 3-[(cyclohex-3-ene-1-carbonylamino)methyl]pentanoic acid?
The canonical SMILES for 3-[(cyclohex-3-ene-1-carbonylamino)methyl]pentanoic acid is CCC(CNC(=O)C1CC=CCC1)CC(=O)O.
What is the InChIKey of 3-[(cyclohex-3-ene-1-carbonylamino)methyl]pentanoic acid?
The InChIKey is DXIXDNIRPSFMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-2-10(8-12(15)16)9-14-13(17)11-6-4-3-5-7-11/h3-4,10-11H,2,5-9H2,1H3,(H,14,17)(H,15,16).
What are the key properties of 3-[(cyclohex-3-ene-1-carbonylamino)methyl]pentanoic acid?
3-[(cyclohex-3-ene-1-carbonylamino)methyl]pentanoic acid has a molecular weight of 239.31 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(cyclohex-3-ene-1-carbonylamino)methyl]pentanoic acid is sourced from PubChem (CID 81066101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).