2-[(3S)-4-ethoxycarbonyl-5-methyl-2-oxo-1-phenyl-3H-pyrrol-3-yl]acetic acid

C16H17NO5 — CID 776681

IUPAC2-[(3S)-4-ethoxycarbonyl-5-methyl-2-oxo-1-phenyl-3H-pyrrol-3-yl]acetic acid
SMILESCCOC(=O)C1=C(C)N(c2ccccc2)C(=O)[C@H]1CC(=O)O
InChIInChI=1S/C16H17NO5/c1-3-22-16(21)14-10(2)17(11-7-5-4-6-8-11)15(20)12(14)9-13(18)19/h4-8,12H,3,9H2,1-2H3,(H,18,19)/t12-/m0/s1
InChIKeyNEAAMVGPWZFMQJ-LBPRGKRZSA-N
MW303.31 g/mol
LogP1.96
Rot. Bonds5

About 2-[(3S)-4-ethoxycarbonyl-5-methyl-2-oxo-1-phenyl-3H-pyrrol-3-yl]acetic acid

2-[(3S)-4-ethoxycarbonyl-5-methyl-2-oxo-1-phenyl-3H-pyrrol-3-yl]acetic acid (PubChem CID 776681) has the molecular formula C16H17NO5 and a molecular weight of 303.31 g/mol. Its IUPAC name is 2-[(3S)-4-ethoxycarbonyl-5-methyl-2-oxo-1-phenyl-3H-pyrrol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-4-ethoxycarbonyl-5-methyl-2-oxo-1-phenyl-3H-pyrrol-3-yl]acetic acid
PubChem CID776681
Molecular FormulaC16H17NO5
Molecular Weight303.31 g/mol
Exact Mass303.11
IUPAC Name2-[(3S)-4-ethoxycarbonyl-5-methyl-2-oxo-1-phenyl-3H-pyrrol-3-yl]acetic acid
SMILESCCOC(=O)C1=C(C)N(c2ccccc2)C(=O)[C@H]1CC(=O)O
InChIInChI=1S/C16H17NO5/c1-3-22-16(21)14-10(2)17(11-7-5-4-6-8-11)15(20)12(14)9-13(18)19/h4-8,12H,3,9H2,1-2H3,(H,18,19)/t12-/m0/s1
InChIKeyNEAAMVGPWZFMQJ-LBPRGKRZSA-N
XLogP1.96
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (6S)-6-(2-chlorophenyl)-4-methyl-2-oxo-3-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 989615
ethyl 1-benzyl-3-(2-methoxy-2-oxoethyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate
CID 2784616
ethyl 6-[4-(dimethylamino)phenyl]-4-methyl-2-oxo-3-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 4565996
ethyl 4-[(2-ethylphenyl)carbamoyl]-6-methyl-2-oxo-1-phenyl-3,4-dihydropyridine-5-carboxylate
CID 17035891
ethyl (6S)-6-(4-bromophenyl)-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 1363356
3-(5-ethoxycarbonyl-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidin-3-yl)benzoic acid
CID 139215831
diethyl (2S,5R)-1,2,5-triphenyl-2,5-dihydropyrrole-3,4-dicarboxylate
CID 92534220
ethyl 3-ethyl-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 6613464
ethyl (4R)-4-[(2,5-dimethylphenyl)carbamoyl]-6-methyl-2-oxo-1-phenyl-3,4-dihydropyridine-5-carboxylate
CID 29101565
ethyl (2S,6R,8R,12S)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diphenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate
CID 40624021
2-[(3R)-4-ethoxycarbonyl-1,5-dimethyl-2-oxo-3H-pyrrol-3-yl]acetate
CID 6589481
ethyl 4-(hydroxyamino)-5-oxo-1,2-diphenyl-2H-pyrrole-3-carboxylate
CID 4996263

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-4-ethoxycarbonyl-5-methyl-2-oxo-1-phenyl-3H-pyrrol-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-4-ethoxycarbonyl-5-methyl-2-oxo-1-phenyl-3H-pyrrol-3-yl]acetic acid (CID 776681) is 2-[(3S)-4-ethoxycarbonyl-5-methyl-2-oxo-1-phenyl-3H-pyrrol-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-4-ethoxycarbonyl-5-methyl-2-oxo-1-phenyl-3H-pyrrol-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-4-ethoxycarbonyl-5-methyl-2-oxo-1-phenyl-3H-pyrrol-3-yl]acetic acid is CCOC(=O)C1=C(C)N(c2ccccc2)C(=O)[C@H]1CC(=O)O.
What is the InChIKey of 2-[(3S)-4-ethoxycarbonyl-5-methyl-2-oxo-1-phenyl-3H-pyrrol-3-yl]acetic acid?
The InChIKey is NEAAMVGPWZFMQJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H17NO5/c1-3-22-16(21)14-10(2)17(11-7-5-4-6-8-11)15(20)12(14)9-13(18)19/h4-8,12H,3,9H2,1-2H3,(H,18,19)/t12-/m0/s1.
What are the key properties of 2-[(3S)-4-ethoxycarbonyl-5-methyl-2-oxo-1-phenyl-3H-pyrrol-3-yl]acetic acid?
2-[(3S)-4-ethoxycarbonyl-5-methyl-2-oxo-1-phenyl-3H-pyrrol-3-yl]acetic acid has a molecular weight of 303.31 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-4-ethoxycarbonyl-5-methyl-2-oxo-1-phenyl-3H-pyrrol-3-yl]acetic acid is sourced from PubChem (CID 776681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).