(2-anilino-2-oxoethyl) (3S)-5-oxo-1-(4-propan-2-yloxycarbonylphenyl)pyrrolidine-3-carboxylate

C23H24N2O6 — CID 124578850

IUPAC(2-anilino-2-oxoethyl) (3S)-5-oxo-1-(4-propan-2-yloxycarbonylphenyl)pyrrolidine-3-carboxylate
SMILESCC(C)OC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccccc3)CC2=O)cc1
InChIInChI=1S/C23H24N2O6/c1-15(2)31-23(29)16-8-10-19(11-9-16)25-13-17(12-21(25)27)22(28)30-14-20(26)24-18-6-4-3-5-7-18/h3-11,15,17H,12-14H2,1-2H3,(H,24,26)/t17-/m0/s1
InChIKeyHBLHYKKXQLVZPZ-KRWDZBQOSA-N
MW424.45 g/mol
LogP2.79
Rot. Bonds7

About (2-anilino-2-oxoethyl) (3S)-5-oxo-1-(4-propan-2-yloxycarbonylphenyl)pyrrolidine-3-carboxylate

(2-anilino-2-oxoethyl) (3S)-5-oxo-1-(4-propan-2-yloxycarbonylphenyl)pyrrolidine-3-carboxylate (PubChem CID 124578850) has the molecular formula C23H24N2O6 and a molecular weight of 424.45 g/mol. Its IUPAC name is (2-anilino-2-oxoethyl) (3S)-5-oxo-1-(4-propan-2-yloxycarbonylphenyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(2-anilino-2-oxoethyl) (3S)-5-oxo-1-(4-propan-2-yloxycarbonylphenyl)pyrrolidine-3-carboxylate
PubChem CID124578850
Molecular FormulaC23H24N2O6
Molecular Weight424.45 g/mol
Exact Mass424.16
IUPAC Name(2-anilino-2-oxoethyl) (3S)-5-oxo-1-(4-propan-2-yloxycarbonylphenyl)pyrrolidine-3-carboxylate
SMILESCC(C)OC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccccc3)CC2=O)cc1
InChIInChI=1S/C23H24N2O6/c1-15(2)31-23(29)16-8-10-19(11-9-16)25-13-17(12-21(25)27)22(28)30-14-20(26)24-18-6-4-3-5-7-18/h3-11,15,17H,12-14H2,1-2H3,(H,24,26)/t17-/m0/s1
InChIKeyHBLHYKKXQLVZPZ-KRWDZBQOSA-N
XLogP2.79
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2-anilino-2-oxoethyl) 1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 17258917
propan-2-yl 4-[[(3R)-5-oxo-1-phenylpyrrolidine-3-carbonyl]amino]benzoate
CID 40605759
[2-(4-chloroanilino)-2-oxoethyl] (3R)-5-oxo-1-(4-propoxycarbonylphenyl)pyrrolidine-3-carboxylate
CID 124579689
[2-(4-ethylanilino)-2-oxoethyl] (3S)-5-oxo-1-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxylate
CID 1079931
[2-(4-methylanilino)-2-oxoethyl] (3R)-5-oxo-1-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxylate
CID 126155499
[2-[4-(2-methylpropoxycarbonyl)anilino]-2-oxoethyl] (3R)-1-[4-(4-methoxyphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate
CID 124579610
5-oxo-1-(4-propan-2-yloxycarbonylphenyl)pyrrolidine-3-carboxylic acid
CID 50888665
[2-(4-methoxyanilino)-2-oxoethyl] (3R)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1084072
[2-(4-bromoanilino)-2-oxoethyl] (3R)-5-oxo-1-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxylate
CID 126140672
[2-(4-ethylanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 15998965
[2-(4-methoxycarbonylanilino)-2-oxoethyl] (3R)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 42016901
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7871376

Frequently Asked Questions

What is the IUPAC name of (2-anilino-2-oxoethyl) (3S)-5-oxo-1-(4-propan-2-yloxycarbonylphenyl)pyrrolidine-3-carboxylate?
The IUPAC name of (2-anilino-2-oxoethyl) (3S)-5-oxo-1-(4-propan-2-yloxycarbonylphenyl)pyrrolidine-3-carboxylate (CID 124578850) is (2-anilino-2-oxoethyl) (3S)-5-oxo-1-(4-propan-2-yloxycarbonylphenyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for (2-anilino-2-oxoethyl) (3S)-5-oxo-1-(4-propan-2-yloxycarbonylphenyl)pyrrolidine-3-carboxylate?
The canonical SMILES for (2-anilino-2-oxoethyl) (3S)-5-oxo-1-(4-propan-2-yloxycarbonylphenyl)pyrrolidine-3-carboxylate is CC(C)OC(=O)c1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccccc3)CC2=O)cc1.
What is the InChIKey of (2-anilino-2-oxoethyl) (3S)-5-oxo-1-(4-propan-2-yloxycarbonylphenyl)pyrrolidine-3-carboxylate?
The InChIKey is HBLHYKKXQLVZPZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H24N2O6/c1-15(2)31-23(29)16-8-10-19(11-9-16)25-13-17(12-21(25)27)22(28)30-14-20(26)24-18-6-4-3-5-7-18/h3-11,15,17H,12-14H2,1-2H3,(H,24,26)/t17-/m0/s1.
What are the key properties of (2-anilino-2-oxoethyl) (3S)-5-oxo-1-(4-propan-2-yloxycarbonylphenyl)pyrrolidine-3-carboxylate?
(2-anilino-2-oxoethyl) (3S)-5-oxo-1-(4-propan-2-yloxycarbonylphenyl)pyrrolidine-3-carboxylate has a molecular weight of 424.45 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-anilino-2-oxoethyl) (3S)-5-oxo-1-(4-propan-2-yloxycarbonylphenyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 124578850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).