4-[(2-methoxycyclopentyl)carbamoylamino]-4-oxobut-2-enoic acid

C11H16N2O5 — CID 76934433

IUPAC4-[(2-methoxycyclopentyl)carbamoylamino]-4-oxobut-2-enoic acid
SMILESCOC1CCCC1NC(=O)NC(=O)C=CC(=O)O
InChIInChI=1S/C11H16N2O5/c1-18-8-4-2-3-7(8)12-11(17)13-9(14)5-6-10(15)16/h5-8H,2-4H2,1H3,(H,15,16)(H2,12,13,14,17)
InChIKeyLXGFKTDWEIWQKD-UHFFFAOYSA-N
MW256.26 g/mol
LogP0.02
Rot. Bonds4

About 4-[(2-methoxycyclopentyl)carbamoylamino]-4-oxobut-2-enoic acid

4-[(2-methoxycyclopentyl)carbamoylamino]-4-oxobut-2-enoic acid (PubChem CID 76934433) has the molecular formula C11H16N2O5 and a molecular weight of 256.26 g/mol. Its IUPAC name is 4-[(2-methoxycyclopentyl)carbamoylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[(2-methoxycyclopentyl)carbamoylamino]-4-oxobut-2-enoic acid
PubChem CID76934433
Molecular FormulaC11H16N2O5
Molecular Weight256.26 g/mol
Exact Mass256.11
IUPAC Name4-[(2-methoxycyclopentyl)carbamoylamino]-4-oxobut-2-enoic acid
SMILESCOC1CCCC1NC(=O)NC(=O)C=CC(=O)O
InChIInChI=1S/C11H16N2O5/c1-18-8-4-2-3-7(8)12-11(17)13-9(14)5-6-10(15)16/h5-8H,2-4H2,1H3,(H,15,16)(H2,12,13,14,17)
InChIKeyLXGFKTDWEIWQKD-UHFFFAOYSA-N
XLogP0.02
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-methoxycyclopentyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 64817335
4-[(2,3-dimethylcyclopentyl)carbamoylamino]-4-oxobut-2-enoic acid
CID 77050504
4-methoxy-2-[(2-methoxycyclopentyl)carbamoylamino]butanoic acid
CID 62472524
(2R)-2-[(2-methoxycyclopentyl)carbamoylamino]pentanoic acid
CID 107566778
(2S,3S)-2-[(2-methoxycyclopentyl)carbamoylamino]-3-methylpentanoic acid
CID 55033421
2-[(2-methoxycyclopentyl)carbamoylamino]pentanedioic acid
CID 62088265
4-[(2-methoxycyclopentyl)carbamoylamino]oxolane-3-carboxylic acid
CID 66238773
N-[(1R,2R)-2-methoxycyclopentyl]-2-methylpropanamide
CID 130650913
1,1-diethyl-3-(2-methoxycyclopentyl)urea
CID 115693925
N-(2-methoxycyclopentyl)-3-sulfanylpropanamide
CID 107027892
4-[[[(1R,2R)-2-methoxycyclopentyl]carbamoylamino]methyl]benzoic acid
CID 122016522
(2R)-2-[(2-methoxycyclopentyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910229

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methoxycyclopentyl)carbamoylamino]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[(2-methoxycyclopentyl)carbamoylamino]-4-oxobut-2-enoic acid (CID 76934433) is 4-[(2-methoxycyclopentyl)carbamoylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[(2-methoxycyclopentyl)carbamoylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[(2-methoxycyclopentyl)carbamoylamino]-4-oxobut-2-enoic acid is COC1CCCC1NC(=O)NC(=O)C=CC(=O)O.
What is the InChIKey of 4-[(2-methoxycyclopentyl)carbamoylamino]-4-oxobut-2-enoic acid?
The InChIKey is LXGFKTDWEIWQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O5/c1-18-8-4-2-3-7(8)12-11(17)13-9(14)5-6-10(15)16/h5-8H,2-4H2,1H3,(H,15,16)(H2,12,13,14,17).
What are the key properties of 4-[(2-methoxycyclopentyl)carbamoylamino]-4-oxobut-2-enoic acid?
4-[(2-methoxycyclopentyl)carbamoylamino]-4-oxobut-2-enoic acid has a molecular weight of 256.26 g/mol, XLogP of 0.02, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methoxycyclopentyl)carbamoylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 76934433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).