methyl 2-(cyclopent-3-ene-1-carbonylamino)-5-methylbenzoate

C15H17NO3 — CID 64767203

IUPACmethyl 2-(cyclopent-3-ene-1-carbonylamino)-5-methylbenzoate
SMILESCOC(=O)c1cc(C)ccc1NC(=O)C1CC=CC1
InChIInChI=1S/C15H17NO3/c1-10-7-8-13(12(9-10)15(18)19-2)16-14(17)11-5-3-4-6-11/h3-4,7-9,11H,5-6H2,1-2H3,(H,16,17)
InChIKeyWKCBGOZTVWQBMQ-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.69
Rot. Bonds3

About methyl 2-(cyclopent-3-ene-1-carbonylamino)-5-methylbenzoate

methyl 2-(cyclopent-3-ene-1-carbonylamino)-5-methylbenzoate (PubChem CID 64767203) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is methyl 2-(cyclopent-3-ene-1-carbonylamino)-5-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-(cyclopent-3-ene-1-carbonylamino)-5-methylbenzoate
PubChem CID64767203
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Namemethyl 2-(cyclopent-3-ene-1-carbonylamino)-5-methylbenzoate
SMILESCOC(=O)c1cc(C)ccc1NC(=O)C1CC=CC1
InChIInChI=1S/C15H17NO3/c1-10-7-8-13(12(9-10)15(18)19-2)16-14(17)11-5-3-4-6-11/h3-4,7-9,11H,5-6H2,1-2H3,(H,16,17)
InChIKeyWKCBGOZTVWQBMQ-UHFFFAOYSA-N
XLogP2.69
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;methyl 5-methyl-2-[(4-methylcyclohexanecarbonyl)amino]benzoate
CID 143625975
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methyl 5-methyl-2-(oxolane-3-carbonylamino)benzoate
CID 61278907
methyl 5-methyl-2-[(1-methylpyrrolidine-3-carbonyl)amino]benzoate
CID 60921850
methyl 2-[(4-aminooxolane-3-carbonyl)amino]-5-methylbenzoate
CID 66240421
methyl 5-methyl-2-[(3-methylpiperidine-2-carbonyl)amino]benzoate
CID 107067304
methyl 5-methyl-2-(prop-2-enoylamino)benzoate
CID 43623759
methyl 2-(cyclopentylamino)-5-methylbenzoate
CID 43679174
methyl 2-(2-fluoroprop-2-enoylamino)-5-methylbenzoate
CID 167908353
4-(2-methoxycarbonyl-4-methylanilino)-4-oxobutanoic acid
CID 54867962
methyl 2-[[(2R)-2-aminopropanoyl]amino]-5-methylbenzoate
CID 54991021
methyl 5-methyl-2-[(1-methylcyclopentanecarbonyl)amino]benzoate
CID 112729549

Frequently Asked Questions

What is the IUPAC name of methyl 2-(cyclopent-3-ene-1-carbonylamino)-5-methylbenzoate?
The IUPAC name of methyl 2-(cyclopent-3-ene-1-carbonylamino)-5-methylbenzoate (CID 64767203) is methyl 2-(cyclopent-3-ene-1-carbonylamino)-5-methylbenzoate.
What is the SMILES notation for methyl 2-(cyclopent-3-ene-1-carbonylamino)-5-methylbenzoate?
The canonical SMILES for methyl 2-(cyclopent-3-ene-1-carbonylamino)-5-methylbenzoate is COC(=O)c1cc(C)ccc1NC(=O)C1CC=CC1.
What is the InChIKey of methyl 2-(cyclopent-3-ene-1-carbonylamino)-5-methylbenzoate?
The InChIKey is WKCBGOZTVWQBMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-10-7-8-13(12(9-10)15(18)19-2)16-14(17)11-5-3-4-6-11/h3-4,7-9,11H,5-6H2,1-2H3,(H,16,17).
What are the key properties of methyl 2-(cyclopent-3-ene-1-carbonylamino)-5-methylbenzoate?
methyl 2-(cyclopent-3-ene-1-carbonylamino)-5-methylbenzoate has a molecular weight of 259.31 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(cyclopent-3-ene-1-carbonylamino)-5-methylbenzoate is sourced from PubChem (CID 64767203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).