4-[(2,3-dimethylcyclopentyl)carbamoylamino]-4-oxobut-2-enoic acid

C12H18N2O4 — CID 77050504

IUPAC4-[(2,3-dimethylcyclopentyl)carbamoylamino]-4-oxobut-2-enoic acid
SMILESCC1CCC(NC(=O)NC(=O)C=CC(=O)O)C1C
InChIInChI=1S/C12H18N2O4/c1-7-3-4-9(8(7)2)13-12(18)14-10(15)5-6-11(16)17/h5-9H,3-4H2,1-2H3,(H,16,17)(H2,13,14,15,18)
InChIKeyYYBCEAFRNDRLCY-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.89
Rot. Bonds3

About 4-[(2,3-dimethylcyclopentyl)carbamoylamino]-4-oxobut-2-enoic acid

4-[(2,3-dimethylcyclopentyl)carbamoylamino]-4-oxobut-2-enoic acid (PubChem CID 77050504) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is 4-[(2,3-dimethylcyclopentyl)carbamoylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[(2,3-dimethylcyclopentyl)carbamoylamino]-4-oxobut-2-enoic acid
PubChem CID77050504
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name4-[(2,3-dimethylcyclopentyl)carbamoylamino]-4-oxobut-2-enoic acid
SMILESCC1CCC(NC(=O)NC(=O)C=CC(=O)O)C1C
InChIInChI=1S/C12H18N2O4/c1-7-3-4-9(8(7)2)13-12(18)14-10(15)5-6-11(16)17/h5-9H,3-4H2,1-2H3,(H,16,17)(H2,13,14,15,18)
InChIKeyYYBCEAFRNDRLCY-UHFFFAOYSA-N
XLogP0.89
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-methoxycyclopentyl)carbamoylamino]-4-oxobut-2-enoic acid
CID 76934433
1-(2,3-dimethylcyclopentyl)-3-ethylurea
CID 116656362
4-oxo-4-[(2,2,3,3-tetramethylcyclopropyl)carbamoylamino]but-2-enoic acid
CID 79350321
N-(2,3-dimethylcyclopentyl)-3-methylbut-2-enamide
CID 130489498
N-(2,3-dimethylcyclopentyl)acetamide
CID 64922482
(E)-4-[(2-methylcyclohexyl)methylcarbamoylamino]-4-oxobut-2-enoic acid
CID 55011790
4-[(2,3-dimethylcyclopentyl)carbamoylamino]-2-hydroxybutanoic acid
CID 107840239
(E)-4-[(2,6-dimethylpiperidin-1-yl)carbamoylamino]-4-oxobut-2-enoic acid
CID 83026396
N-(2,3-dimethylcyclopentyl)butanamide
CID 64922483
(E)-4-[(4-methylpiperidine-1-carbonyl)amino]-4-oxobut-2-enoic acid
CID 28746112
6-[(2,3-dimethylcyclopentyl)carbamoylamino]-2-methylheptanoic acid
CID 65289434
2-[2-[(2,3-dimethylcyclohexyl)carbamoylamino]-2-oxoethoxy]acetic acid
CID 61328684

Frequently Asked Questions

What is the IUPAC name of 4-[(2,3-dimethylcyclopentyl)carbamoylamino]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[(2,3-dimethylcyclopentyl)carbamoylamino]-4-oxobut-2-enoic acid (CID 77050504) is 4-[(2,3-dimethylcyclopentyl)carbamoylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[(2,3-dimethylcyclopentyl)carbamoylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[(2,3-dimethylcyclopentyl)carbamoylamino]-4-oxobut-2-enoic acid is CC1CCC(NC(=O)NC(=O)C=CC(=O)O)C1C.
What is the InChIKey of 4-[(2,3-dimethylcyclopentyl)carbamoylamino]-4-oxobut-2-enoic acid?
The InChIKey is YYBCEAFRNDRLCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-7-3-4-9(8(7)2)13-12(18)14-10(15)5-6-11(16)17/h5-9H,3-4H2,1-2H3,(H,16,17)(H2,13,14,15,18).
What are the key properties of 4-[(2,3-dimethylcyclopentyl)carbamoylamino]-4-oxobut-2-enoic acid?
4-[(2,3-dimethylcyclopentyl)carbamoylamino]-4-oxobut-2-enoic acid has a molecular weight of 254.29 g/mol, XLogP of 0.89, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,3-dimethylcyclopentyl)carbamoylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 77050504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).