[4-(methoxycarbonylamino)phenyl] 1-(2-phenylethyl)pyrrole-2-carboxylate

C21H20N2O4 — CID 86876331

IUPAC[4-(methoxycarbonylamino)phenyl] 1-(2-phenylethyl)pyrrole-2-carboxylate
SMILESCOC(=O)Nc1ccc(OC(=O)c2cccn2CCc2ccccc2)cc1
InChIInChI=1S/C21H20N2O4/c1-26-21(25)22-17-9-11-18(12-10-17)27-20(24)19-8-5-14-23(19)15-13-16-6-3-2-4-7-16/h2-12,14H,13,15H2,1H3,(H,22,25)
InChIKeyKRWXYBCDSXQYSN-UHFFFAOYSA-N
MW364.40 g/mol
LogP4.13
Rot. Bonds6

About [4-(methoxycarbonylamino)phenyl] 1-(2-phenylethyl)pyrrole-2-carboxylate

[4-(methoxycarbonylamino)phenyl] 1-(2-phenylethyl)pyrrole-2-carboxylate (PubChem CID 86876331) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is [4-(methoxycarbonylamino)phenyl] 1-(2-phenylethyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Name[4-(methoxycarbonylamino)phenyl] 1-(2-phenylethyl)pyrrole-2-carboxylate
PubChem CID86876331
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Name[4-(methoxycarbonylamino)phenyl] 1-(2-phenylethyl)pyrrole-2-carboxylate
SMILESCOC(=O)Nc1ccc(OC(=O)c2cccn2CCc2ccccc2)cc1
InChIInChI=1S/C21H20N2O4/c1-26-21(25)22-17-9-11-18(12-10-17)27-20(24)19-8-5-14-23(19)15-13-16-6-3-2-4-7-16/h2-12,14H,13,15H2,1H3,(H,22,25)
InChIKeyKRWXYBCDSXQYSN-UHFFFAOYSA-N
XLogP4.13
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

phenyl 4-(methoxycarbonylamino)benzoate
CID 17123939
N-(2-chloro-4-methoxyphenyl)-1-(2-phenylethyl)pyrrole-2-carboxamide
CID 86876655
2-[2,3-dioxo-4-(2-phenylethyl)pyrazin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 22423901
phenyl 1-methylpyrrole-2-carboxylate
CID 15354293
methyl N-(4-pyrrol-1-ylphenyl)carbamate
CID 110726346
methyl 1-(2-hydroxyethyl)pyrrole-2-carboxylate
CID 83827100
N-(4-morpholin-4-ylphenyl)-1-(2-phenylethyl)pyrrole-2-carboxamide
CID 155945474
methyl N-[4-(benzylcarbamoyl)phenyl]carbamate
CID 803106
3-phenylpropyl N-(4-methoxyphenyl)carbamate
CID 102129676
N-(2-acetamidoethyl)-1-(2-phenylethyl)pyrrole-2-carboxamide
CID 51104098
1-[1-(4-phenylbutyl)pyrrol-2-yl]ethanone
CID 114334265
methyl N-[4-[3-(2-oxo-1-pyridinyl)propanoylamino]phenyl]carbamate
CID 87006402

Frequently Asked Questions

What is the IUPAC name of [4-(methoxycarbonylamino)phenyl] 1-(2-phenylethyl)pyrrole-2-carboxylate?
The IUPAC name of [4-(methoxycarbonylamino)phenyl] 1-(2-phenylethyl)pyrrole-2-carboxylate (CID 86876331) is [4-(methoxycarbonylamino)phenyl] 1-(2-phenylethyl)pyrrole-2-carboxylate.
What is the SMILES notation for [4-(methoxycarbonylamino)phenyl] 1-(2-phenylethyl)pyrrole-2-carboxylate?
The canonical SMILES for [4-(methoxycarbonylamino)phenyl] 1-(2-phenylethyl)pyrrole-2-carboxylate is COC(=O)Nc1ccc(OC(=O)c2cccn2CCc2ccccc2)cc1.
What is the InChIKey of [4-(methoxycarbonylamino)phenyl] 1-(2-phenylethyl)pyrrole-2-carboxylate?
The InChIKey is KRWXYBCDSXQYSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4/c1-26-21(25)22-17-9-11-18(12-10-17)27-20(24)19-8-5-14-23(19)15-13-16-6-3-2-4-7-16/h2-12,14H,13,15H2,1H3,(H,22,25).
What are the key properties of [4-(methoxycarbonylamino)phenyl] 1-(2-phenylethyl)pyrrole-2-carboxylate?
[4-(methoxycarbonylamino)phenyl] 1-(2-phenylethyl)pyrrole-2-carboxylate has a molecular weight of 364.40 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(methoxycarbonylamino)phenyl] 1-(2-phenylethyl)pyrrole-2-carboxylate is sourced from PubChem (CID 86876331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).