4-[[(1S)-1-(cyclohexen-1-yl)ethyl]amino]-4-oxobutanoic acid

C12H19NO3 — CID 126444702

IUPAC4-[[(1S)-1-(cyclohexen-1-yl)ethyl]amino]-4-oxobutanoic acid
SMILESC[C@H](NC(=O)CCC(=O)O)C1=CCCCC1
InChIInChI=1S/C12H19NO3/c1-9(10-5-3-2-4-6-10)13-11(14)7-8-12(15)16/h5,9H,2-4,6-8H2,1H3,(H,13,14)(H,15,16)/t9-/m0/s1
InChIKeyDQQQTCFGLKVWPN-VIFPVBQESA-N
MW225.29 g/mol
LogP1.86
Rot. Bonds5

About 4-[[(1S)-1-(cyclohexen-1-yl)ethyl]amino]-4-oxobutanoic acid

4-[[(1S)-1-(cyclohexen-1-yl)ethyl]amino]-4-oxobutanoic acid (PubChem CID 126444702) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 4-[[(1S)-1-(cyclohexen-1-yl)ethyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(1S)-1-(cyclohexen-1-yl)ethyl]amino]-4-oxobutanoic acid
PubChem CID126444702
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name4-[[(1S)-1-(cyclohexen-1-yl)ethyl]amino]-4-oxobutanoic acid
SMILESC[C@H](NC(=O)CCC(=O)O)C1=CCCCC1
InChIInChI=1S/C12H19NO3/c1-9(10-5-3-2-4-6-10)13-11(14)7-8-12(15)16/h5,9H,2-4,6-8H2,1H3,(H,13,14)(H,15,16)/t9-/m0/s1
InChIKeyDQQQTCFGLKVWPN-VIFPVBQESA-N
XLogP1.86
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.86
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-[1-(cyclohexen-1-yl)ethylcarbamoylamino]propanoic acid
CID 131916982
3-(cycloocten-1-yl)butanoic acid
CID 154246117
N'-[1-(cyclohexen-1-yl)ethyl]-N-(4-methylphenyl)propanediamide
CID 56748735
N-[(1S)-1-(cyclohexen-1-yl)ethyl]-2-pyridin-3-ylacetamide
CID 164643241
N-[1-(cyclohexen-1-yl)ethyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 70725515
N-[1-(cyclohexen-1-yl)ethyl]-2-[methyl(pyridin-4-ylmethyl)amino]acetamide
CID 91833217
N-[1-(cyclohexen-1-yl)ethyl]thiophene-3-carboxamide
CID 131890483
N-[1-(cyclohexen-1-yl)ethyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide
CID 131917992
4-oxo-4-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylamino]butanoic acid
CID 60941044
3-[1-(cyclohexen-1-yl)ethylamino]-N-cyclohexylpropanamide
CID 50983715
1-(cycloocten-1-yl)-N-methylethanamine
CID 106652570
N-[(1R)-1-(cyclohexen-1-yl)ethyl]-4-(3-hydroxy-3-methylbutyl)benzamide
CID 95882818

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-1-(cyclohexen-1-yl)ethyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[(1S)-1-(cyclohexen-1-yl)ethyl]amino]-4-oxobutanoic acid (CID 126444702) is 4-[[(1S)-1-(cyclohexen-1-yl)ethyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(1S)-1-(cyclohexen-1-yl)ethyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(1S)-1-(cyclohexen-1-yl)ethyl]amino]-4-oxobutanoic acid is C[C@H](NC(=O)CCC(=O)O)C1=CCCCC1.
What is the InChIKey of 4-[[(1S)-1-(cyclohexen-1-yl)ethyl]amino]-4-oxobutanoic acid?
The InChIKey is DQQQTCFGLKVWPN-VIFPVBQESA-N. The full InChI is InChI=1S/C12H19NO3/c1-9(10-5-3-2-4-6-10)13-11(14)7-8-12(15)16/h5,9H,2-4,6-8H2,1H3,(H,13,14)(H,15,16)/t9-/m0/s1.
What are the key properties of 4-[[(1S)-1-(cyclohexen-1-yl)ethyl]amino]-4-oxobutanoic acid?
4-[[(1S)-1-(cyclohexen-1-yl)ethyl]amino]-4-oxobutanoic acid has a molecular weight of 225.29 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-1-(cyclohexen-1-yl)ethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 126444702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).