[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

C19H22N2O5 — CID 2106084

IUPAC[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCOc1ccccc1NC(=O)[C@H](C)OC(=O)c1[nH]c(C)c(C(C)=O)c1C
InChIInChI=1S/C19H22N2O5/c1-10-16(12(3)22)11(2)20-17(10)19(24)26-13(4)18(23)21-14-8-6-7-9-15(14)25-5/h6-9,13,20H,1-5H3,(H,21,23)/t13-/m0/s1
InChIKeyQOPOCIKSQSQVEO-ZDUSSCGKSA-N
MW358.39 g/mol
LogP3.03
Rot. Bonds6

About [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 2106084) has the molecular formula C19H22N2O5 and a molecular weight of 358.39 g/mol. Its IUPAC name is [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID2106084
Molecular FormulaC19H22N2O5
Molecular Weight358.39 g/mol
Exact Mass358.15
IUPAC Name[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCOc1ccccc1NC(=O)[C@H](C)OC(=O)c1[nH]c(C)c(C(C)=O)c1C
InChIInChI=1S/C19H22N2O5/c1-10-16(12(3)22)11(2)20-17(10)19(24)26-13(4)18(23)21-14-8-6-7-9-15(14)25-5/h6-9,13,20H,1-5H3,(H,21,23)/t13-/m0/s1
InChIKeyQOPOCIKSQSQVEO-ZDUSSCGKSA-N
XLogP3.03
TPSA97.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2106085
[(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2597654
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 16500504
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 46617893
[(2R)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2100557
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 17394543
[(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2095941
[(2R)-1-oxo-1-phenylpropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 40654347
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 7191606
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2597437
2-O-[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7278481
[(2R)-1-methoxy-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 9362450

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 2106084) is [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is COc1ccccc1NC(=O)[C@H](C)OC(=O)c1[nH]c(C)c(C(C)=O)c1C.
What is the InChIKey of [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is QOPOCIKSQSQVEO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H22N2O5/c1-10-16(12(3)22)11(2)20-17(10)19(24)26-13(4)18(23)21-14-8-6-7-9-15(14)25-5/h6-9,13,20H,1-5H3,(H,21,23)/t13-/m0/s1.
What are the key properties of [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 358.39 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 2106084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).