[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-(carbamoylamino)benzoate

C14H13N3O4 — CID 2126314

IUPAC[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-(carbamoylamino)benzoate
SMILESNC(=O)Nc1ccc(C(=O)OCC(=O)c2ccc[nH]2)cc1
InChIInChI=1S/C14H13N3O4/c15-14(20)17-10-5-3-9(4-6-10)13(19)21-8-12(18)11-2-1-7-16-11/h1-7,16H,8H2,(H3,15,17,20)
InChIKeyQHEGZPFCNZKYME-UHFFFAOYSA-N
MW287.28 g/mol
LogP1.54
Rot. Bonds5

About [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-(carbamoylamino)benzoate

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-(carbamoylamino)benzoate (PubChem CID 2126314) has the molecular formula C14H13N3O4 and a molecular weight of 287.28 g/mol. Its IUPAC name is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-(carbamoylamino)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-(carbamoylamino)benzoate
PubChem CID2126314
Molecular FormulaC14H13N3O4
Molecular Weight287.28 g/mol
Exact Mass287.09
IUPAC Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-(carbamoylamino)benzoate
SMILESNC(=O)Nc1ccc(C(=O)OCC(=O)c2ccc[nH]2)cc1
InChIInChI=1S/C14H13N3O4/c15-14(20)17-10-5-3-9(4-6-10)13(19)21-8-12(18)11-2-1-7-16-11/h1-7,16H,8H2,(H3,15,17,20)
InChIKeyQHEGZPFCNZKYME-UHFFFAOYSA-N
XLogP1.54
TPSA114.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-methylbenzoate
CID 3999225
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-(4-hydroxyphenyl)benzoate
CID 7283950
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-formylbenzoate
CID 4674121
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-(difluoromethoxy)benzoate
CID 3971198
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3,4-dimethoxybenzoate
CID 3959315
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-(tetrazol-1-yl)benzoate
CID 8902803
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-(carbamoylamino)benzoate
CID 2527120
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-ethoxy-4-methoxybenzoate
CID 7558612
methyl 4-[3-oxo-3-[2-oxo-2-(1H-pyrrol-2-yl)ethoxy]prop-1-enyl]benzoate
CID 3911088
[2-oxo-2-(4-phenoxyanilino)ethyl] 4-(carbamoylamino)benzoate
CID 2527993
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 1H-pyrrole-2-carboxylate
CID 8544060
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 4-(carbamoylamino)benzoate
CID 46793074

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-(carbamoylamino)benzoate?
The IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-(carbamoylamino)benzoate (CID 2126314) is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-(carbamoylamino)benzoate.
What is the SMILES notation for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-(carbamoylamino)benzoate?
The canonical SMILES for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-(carbamoylamino)benzoate is NC(=O)Nc1ccc(C(=O)OCC(=O)c2ccc[nH]2)cc1.
What is the InChIKey of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-(carbamoylamino)benzoate?
The InChIKey is QHEGZPFCNZKYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4/c15-14(20)17-10-5-3-9(4-6-10)13(19)21-8-12(18)11-2-1-7-16-11/h1-7,16H,8H2,(H3,15,17,20).
What are the key properties of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-(carbamoylamino)benzoate?
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-(carbamoylamino)benzoate has a molecular weight of 287.28 g/mol, XLogP of 1.54, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-(carbamoylamino)benzoate is sourced from PubChem (CID 2126314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).