(2-anilino-2-oxoethyl) (3S)-1-(3-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate

C20H19ClN2O4 — CID 9170862

IUPAC(2-anilino-2-oxoethyl) (3S)-1-(3-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCc1c(Cl)cccc1N1C[C@@H](C(=O)OCC(=O)Nc2ccccc2)CC1=O
InChIInChI=1S/C20H19ClN2O4/c1-13-16(21)8-5-9-17(13)23-11-14(10-19(23)25)20(26)27-12-18(24)22-15-6-3-2-4-7-15/h2-9,14H,10-12H2,1H3,(H,22,24)/t14-/m0/s1
InChIKeyNTCOXNMIPXFCKC-AWEZNQCLSA-N
MW386.84 g/mol
LogP3.18
Rot. Bonds5

About (2-anilino-2-oxoethyl) (3S)-1-(3-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate

(2-anilino-2-oxoethyl) (3S)-1-(3-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 9170862) has the molecular formula C20H19ClN2O4 and a molecular weight of 386.84 g/mol. Its IUPAC name is (2-anilino-2-oxoethyl) (3S)-1-(3-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(2-anilino-2-oxoethyl) (3S)-1-(3-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID9170862
Molecular FormulaC20H19ClN2O4
Molecular Weight386.84 g/mol
Exact Mass386.10
IUPAC Name(2-anilino-2-oxoethyl) (3S)-1-(3-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCc1c(Cl)cccc1N1C[C@@H](C(=O)OCC(=O)Nc2ccccc2)CC1=O
InChIInChI=1S/C20H19ClN2O4/c1-13-16(21)8-5-9-17(13)23-11-14(10-19(23)25)20(26)27-12-18(24)22-15-6-3-2-4-7-15/h2-9,14H,10-12H2,1H3,(H,22,24)/t14-/m0/s1
InChIKeyNTCOXNMIPXFCKC-AWEZNQCLSA-N
XLogP3.18
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.84
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-ethylanilino)-2-oxoethyl] (3R)-1-(3-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9171003
[2-(2-chloroanilino)-2-oxoethyl] (3R)-1-(3-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 124579383
[2-(4-ethoxycarbonylanilino)-2-oxoethyl] (3S)-1-(3-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 41110934
[2-(2-ethylanilino)-2-oxoethyl] (3R)-1-(3-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9170930
[2-(3-chloroanilino)-2-oxoethyl] (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 41138532
[2-(4-chloroanilino)-2-oxoethyl] (3R)-1-(2-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 126149703
[2-(3,4-dichloroanilino)-2-oxoethyl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 124557892
[2-(4-bromoanilino)-2-oxoethyl] (3R)-1-(2-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 126134691
[2-(3-chloro-4-methylanilino)-2-oxoethyl] (3S)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 126143636
[2-(4-ethoxyanilino)-2-oxoethyl] (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1411502
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8806010
[2-(4-ethoxycarbonylanilino)-2-oxoethyl] (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 41110841

Frequently Asked Questions

What is the IUPAC name of (2-anilino-2-oxoethyl) (3S)-1-(3-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of (2-anilino-2-oxoethyl) (3S)-1-(3-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 9170862) is (2-anilino-2-oxoethyl) (3S)-1-(3-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for (2-anilino-2-oxoethyl) (3S)-1-(3-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for (2-anilino-2-oxoethyl) (3S)-1-(3-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate is Cc1c(Cl)cccc1N1C[C@@H](C(=O)OCC(=O)Nc2ccccc2)CC1=O.
What is the InChIKey of (2-anilino-2-oxoethyl) (3S)-1-(3-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is NTCOXNMIPXFCKC-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H19ClN2O4/c1-13-16(21)8-5-9-17(13)23-11-14(10-19(23)25)20(26)27-12-18(24)22-15-6-3-2-4-7-15/h2-9,14H,10-12H2,1H3,(H,22,24)/t14-/m0/s1.
What are the key properties of (2-anilino-2-oxoethyl) (3S)-1-(3-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
(2-anilino-2-oxoethyl) (3S)-1-(3-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 386.84 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-anilino-2-oxoethyl) (3S)-1-(3-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 9170862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).