4-(cyclohex-3-en-1-ylmethylcarbamoylamino)-4-oxobut-2-enoic acid

C12H16N2O4 — CID 76929527

IUPAC4-(cyclohex-3-en-1-ylmethylcarbamoylamino)-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)NC(=O)NCC1CC=CCC1
InChIInChI=1S/C12H16N2O4/c15-10(6-7-11(16)17)14-12(18)13-8-9-4-2-1-3-5-9/h1-2,6-7,9H,3-5,8H2,(H,16,17)(H2,13,14,15,18)
InChIKeyRBZUMTXMBWCLOM-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.81
Rot. Bonds4

About 4-(cyclohex-3-en-1-ylmethylcarbamoylamino)-4-oxobut-2-enoic acid

4-(cyclohex-3-en-1-ylmethylcarbamoylamino)-4-oxobut-2-enoic acid (PubChem CID 76929527) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 4-(cyclohex-3-en-1-ylmethylcarbamoylamino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-(cyclohex-3-en-1-ylmethylcarbamoylamino)-4-oxobut-2-enoic acid
PubChem CID76929527
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name4-(cyclohex-3-en-1-ylmethylcarbamoylamino)-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)NC(=O)NCC1CC=CCC1
InChIInChI=1S/C12H16N2O4/c15-10(6-7-11(16)17)14-12(18)13-8-9-4-2-1-3-5-9/h1-2,6-7,9H,3-5,8H2,(H,16,17)(H2,13,14,15,18)
InChIKeyRBZUMTXMBWCLOM-UHFFFAOYSA-N
XLogP0.81
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(cyclohex-3-en-1-ylmethyl)-3-propylurea
CID 89090826
3-(cyclohex-3-en-1-ylmethylcarbamoylamino)-2,2,3-trimethylbutanoic acid
CID 65263860
3-[[(1R)-cyclohex-3-en-1-yl]methyl]-1-methyl-1-prop-2-enylurea
CID 99823111
N-(cyclohex-3-en-1-ylmethyl)-2,2,2-trifluoroacetamide
CID 54046672
N-(cyclohex-3-en-1-ylmethyl)-2,2-difluoroacetamide
CID 103515679
2-[2-(cyclohex-3-en-1-ylmethylcarbamoylamino)phenyl]acetic acid
CID 62534233
2-[1-(cyclohex-3-en-1-ylmethylcarbamoylamino)cyclobutyl]acetic acid
CID 79851850
(2R)-4-amino-2-(cyclohex-3-en-1-ylmethylcarbamoylamino)-4-oxobutanoic acid
CID 107827339
methyl 2-(cyclohex-3-en-1-ylmethylamino)-2-oxoacetate
CID 112617086
3-(cyclohex-3-en-1-ylmethylcarbamoylamino)-N,N-dimethylpropanamide
CID 60591653
(E)-4-[(2-methylcyclohexyl)methylcarbamoylamino]-4-oxobut-2-enoic acid
CID 55011790
cis-(1S,2R)-2-(cyclohex-3-en-1-ylmethylcarbamoyl)cyclohexane-1-carboxylic acid
CID 114092192

Frequently Asked Questions

What is the IUPAC name of 4-(cyclohex-3-en-1-ylmethylcarbamoylamino)-4-oxobut-2-enoic acid?
The IUPAC name of 4-(cyclohex-3-en-1-ylmethylcarbamoylamino)-4-oxobut-2-enoic acid (CID 76929527) is 4-(cyclohex-3-en-1-ylmethylcarbamoylamino)-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-(cyclohex-3-en-1-ylmethylcarbamoylamino)-4-oxobut-2-enoic acid?
The canonical SMILES for 4-(cyclohex-3-en-1-ylmethylcarbamoylamino)-4-oxobut-2-enoic acid is O=C(O)C=CC(=O)NC(=O)NCC1CC=CCC1.
What is the InChIKey of 4-(cyclohex-3-en-1-ylmethylcarbamoylamino)-4-oxobut-2-enoic acid?
The InChIKey is RBZUMTXMBWCLOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c15-10(6-7-11(16)17)14-12(18)13-8-9-4-2-1-3-5-9/h1-2,6-7,9H,3-5,8H2,(H,16,17)(H2,13,14,15,18).
What are the key properties of 4-(cyclohex-3-en-1-ylmethylcarbamoylamino)-4-oxobut-2-enoic acid?
4-(cyclohex-3-en-1-ylmethylcarbamoylamino)-4-oxobut-2-enoic acid has a molecular weight of 252.27 g/mol, XLogP of 0.81, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohex-3-en-1-ylmethylcarbamoylamino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 76929527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).