ethyl 1-benzyl-3-[[(2R)-2-chloropropanoyl]amino]-4-(4-methoxyphenyl)pyrrole-2-carboxylate

C24H25ClN2O4 — CID 92771053

IUPACethyl 1-benzyl-3-[[(2R)-2-chloropropanoyl]amino]-4-(4-methoxyphenyl)pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(NC(=O)[C@@H](C)Cl)c(-c2ccc(OC)cc2)cn1Cc1ccccc1
InChIInChI=1S/C24H25ClN2O4/c1-4-31-24(29)22-21(26-23(28)16(2)25)20(18-10-12-19(30-3)13-11-18)15-27(22)14-17-8-6-5-7-9-17/h5-13,15-16H,4,14H2,1-3H3,(H,26,28)/t16-/m1/s1
InChIKeyOPISVIBROHPMBL-MRXNPFEDSA-N
MW440.93 g/mol
LogP4.95
Rot. Bonds8

About ethyl 1-benzyl-3-[[(2R)-2-chloropropanoyl]amino]-4-(4-methoxyphenyl)pyrrole-2-carboxylate

ethyl 1-benzyl-3-[[(2R)-2-chloropropanoyl]amino]-4-(4-methoxyphenyl)pyrrole-2-carboxylate (PubChem CID 92771053) has the molecular formula C24H25ClN2O4 and a molecular weight of 440.93 g/mol. Its IUPAC name is ethyl 1-benzyl-3-[[(2R)-2-chloropropanoyl]amino]-4-(4-methoxyphenyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-3-[[(2R)-2-chloropropanoyl]amino]-4-(4-methoxyphenyl)pyrrole-2-carboxylate
PubChem CID92771053
Molecular FormulaC24H25ClN2O4
Molecular Weight440.93 g/mol
Exact Mass440.15
IUPAC Nameethyl 1-benzyl-3-[[(2R)-2-chloropropanoyl]amino]-4-(4-methoxyphenyl)pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(NC(=O)[C@@H](C)Cl)c(-c2ccc(OC)cc2)cn1Cc1ccccc1
InChIInChI=1S/C24H25ClN2O4/c1-4-31-24(29)22-21(26-23(28)16(2)25)20(18-10-12-19(30-3)13-11-18)15-27(22)14-17-8-6-5-7-9-17/h5-13,15-16H,4,14H2,1-3H3,(H,26,28)/t16-/m1/s1
InChIKeyOPISVIBROHPMBL-MRXNPFEDSA-N
XLogP4.95
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.93
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-benzyl-4-(4-methoxyphenyl)-3-[[(2R)-2-phenoxypropanoyl]amino]pyrrole-2-carboxylate
CID 92820961
ethyl 1-benzyl-3-[(2-methoxybenzoyl)amino]-4-(4-methoxyphenyl)pyrrole-2-carboxylate
CID 46101904
ethyl 1-benzyl-3-[(2-fluorobenzoyl)amino]-4-(4-methoxyphenyl)pyrrole-2-carboxylate
CID 46101902
ethyl 1-benzyl-4-(4-methoxyphenyl)-3-[(2,3,4-trifluorobenzoyl)amino]pyrrole-2-carboxylate
CID 46102210
ethyl 1-benzyl-4-(3,4-dimethoxyphenyl)-3-[[(2R)-2-methylbutanoyl]amino]pyrrole-2-carboxylate
CID 92772388
ethyl 1-benzyl-3-[(2,5-difluorobenzoyl)amino]-4-(4-methoxyphenyl)pyrrole-2-carboxylate
CID 24720823
ethyl 1-benzyl-4-(3-fluorophenyl)-3-[[(2R)-2-methylbutanoyl]amino]pyrrole-2-carboxylate
CID 92769872
ethyl 1-benzyl-3,4-diphenylpyrrole-2-carboxylate
CID 10915918
ethyl 3,4-bis(4-methoxyphenyl)-1-methylpyrrole-2-carboxylate
CID 10546793
ethyl 1-[(2-chlorophenyl)methyl]-4-(4-methoxyphenyl)pyrrole-3-carboxylate
CID 14739378
ethyl 4-acetyl-3-amino-1-benzylpyrrole-2-carboxylate
CID 71076417
ethyl 4-(4-methoxyphenyl)-2-[(2-phenylacetyl)amino]thiophene-3-carboxylate
CID 1354018

Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-3-[[(2R)-2-chloropropanoyl]amino]-4-(4-methoxyphenyl)pyrrole-2-carboxylate?
The IUPAC name of ethyl 1-benzyl-3-[[(2R)-2-chloropropanoyl]amino]-4-(4-methoxyphenyl)pyrrole-2-carboxylate (CID 92771053) is ethyl 1-benzyl-3-[[(2R)-2-chloropropanoyl]amino]-4-(4-methoxyphenyl)pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-3-[[(2R)-2-chloropropanoyl]amino]-4-(4-methoxyphenyl)pyrrole-2-carboxylate?
The canonical SMILES for ethyl 1-benzyl-3-[[(2R)-2-chloropropanoyl]amino]-4-(4-methoxyphenyl)pyrrole-2-carboxylate is CCOC(=O)c1c(NC(=O)[C@@H](C)Cl)c(-c2ccc(OC)cc2)cn1Cc1ccccc1.
What is the InChIKey of ethyl 1-benzyl-3-[[(2R)-2-chloropropanoyl]amino]-4-(4-methoxyphenyl)pyrrole-2-carboxylate?
The InChIKey is OPISVIBROHPMBL-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H25ClN2O4/c1-4-31-24(29)22-21(26-23(28)16(2)25)20(18-10-12-19(30-3)13-11-18)15-27(22)14-17-8-6-5-7-9-17/h5-13,15-16H,4,14H2,1-3H3,(H,26,28)/t16-/m1/s1.
What are the key properties of ethyl 1-benzyl-3-[[(2R)-2-chloropropanoyl]amino]-4-(4-methoxyphenyl)pyrrole-2-carboxylate?
ethyl 1-benzyl-3-[[(2R)-2-chloropropanoyl]amino]-4-(4-methoxyphenyl)pyrrole-2-carboxylate has a molecular weight of 440.93 g/mol, XLogP of 4.95, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-3-[[(2R)-2-chloropropanoyl]amino]-4-(4-methoxyphenyl)pyrrole-2-carboxylate is sourced from PubChem (CID 92771053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).