2-O-[2-(4-chlorophenyl)-2-oxoethyl] 1-O-phenyl (2S)-pyrrolidine-1,2-dicarboxylate

C20H18ClNO5 — CID 1120686

IUPAC2-O-[2-(4-chlorophenyl)-2-oxoethyl] 1-O-phenyl (2S)-pyrrolidine-1,2-dicarboxylate
SMILESO=C(COC(=O)[C@@H]1CCCN1C(=O)Oc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C20H18ClNO5/c21-15-10-8-14(9-11-15)18(23)13-26-19(24)17-7-4-12-22(17)20(25)27-16-5-2-1-3-6-16/h1-3,5-6,8-11,17H,4,7,12-13H2/t17-/m0/s1
InChIKeyFXDVMSUNQWDCCO-KRWDZBQOSA-N
MW387.82 g/mol
LogP3.73
Rot. Bonds5

About 2-O-[2-(4-chlorophenyl)-2-oxoethyl] 1-O-phenyl (2S)-pyrrolidine-1,2-dicarboxylate

2-O-[2-(4-chlorophenyl)-2-oxoethyl] 1-O-phenyl (2S)-pyrrolidine-1,2-dicarboxylate (PubChem CID 1120686) has the molecular formula C20H18ClNO5 and a molecular weight of 387.82 g/mol. Its IUPAC name is 2-O-[2-(4-chlorophenyl)-2-oxoethyl] 1-O-phenyl (2S)-pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-[2-(4-chlorophenyl)-2-oxoethyl] 1-O-phenyl (2S)-pyrrolidine-1,2-dicarboxylate
PubChem CID1120686
Molecular FormulaC20H18ClNO5
Molecular Weight387.82 g/mol
Exact Mass387.09
IUPAC Name2-O-[2-(4-chlorophenyl)-2-oxoethyl] 1-O-phenyl (2S)-pyrrolidine-1,2-dicarboxylate
SMILESO=C(COC(=O)[C@@H]1CCCN1C(=O)Oc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C20H18ClNO5/c21-15-10-8-14(9-11-15)18(23)13-26-19(24)17-7-4-12-22(17)20(25)27-16-5-2-1-3-6-16/h1-3,5-6,8-11,17H,4,7,12-13H2/t17-/m0/s1
InChIKeyFXDVMSUNQWDCCO-KRWDZBQOSA-N
XLogP3.73
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.82
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-chlorophenyl)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 2368756
phenyl 2-benzoylpyrrolidine-1-carboxylate
CID 110357683
1-O-tert-butyl 2-O-[2-oxo-2-(4-phenylmethoxyphenyl)ethyl] pyrrolidine-1,2-dicarboxylate
CID 118530918
2-O-[2-(4-nitrophenyl)-2-oxoethyl] 1-O-phenyl (2S,4S)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 1120682
phenyl 2-(aminomethyl)pyrrolidine-1-carboxylate
CID 63765586
1-O-tert-butyl 2-O-[2-(4-cyanophenyl)-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 71580310
1-O-tert-butyl 2-O-[2-[4-[4-[4-[(2S)-1-methylpyrrolidin-2-yl]-4-oxobutanoyl]phenyl]phenyl]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 58498822
phenyl 2-methylpyrrolidine-1-carboxylate
CID 64593255
bis[2-(4-chlorophenyl)-2-oxoethyl] (1S,2S)-cyclohex-4-ene-1,2-dicarboxylate
CID 1217354
phenyl 2-(cyclohexylcarbamoyl)pyrrolidine-1-carboxylate
CID 3112487
phenyl (2S)-2-[[(2S)-butan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 41374824
1-O-tert-butyl 2-O-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 11908691

Frequently Asked Questions

What is the IUPAC name of 2-O-[2-(4-chlorophenyl)-2-oxoethyl] 1-O-phenyl (2S)-pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 2-O-[2-(4-chlorophenyl)-2-oxoethyl] 1-O-phenyl (2S)-pyrrolidine-1,2-dicarboxylate (CID 1120686) is 2-O-[2-(4-chlorophenyl)-2-oxoethyl] 1-O-phenyl (2S)-pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-[2-(4-chlorophenyl)-2-oxoethyl] 1-O-phenyl (2S)-pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-[2-(4-chlorophenyl)-2-oxoethyl] 1-O-phenyl (2S)-pyrrolidine-1,2-dicarboxylate is O=C(COC(=O)[C@@H]1CCCN1C(=O)Oc1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of 2-O-[2-(4-chlorophenyl)-2-oxoethyl] 1-O-phenyl (2S)-pyrrolidine-1,2-dicarboxylate?
The InChIKey is FXDVMSUNQWDCCO-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H18ClNO5/c21-15-10-8-14(9-11-15)18(23)13-26-19(24)17-7-4-12-22(17)20(25)27-16-5-2-1-3-6-16/h1-3,5-6,8-11,17H,4,7,12-13H2/t17-/m0/s1.
What are the key properties of 2-O-[2-(4-chlorophenyl)-2-oxoethyl] 1-O-phenyl (2S)-pyrrolidine-1,2-dicarboxylate?
2-O-[2-(4-chlorophenyl)-2-oxoethyl] 1-O-phenyl (2S)-pyrrolidine-1,2-dicarboxylate has a molecular weight of 387.82 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[2-(4-chlorophenyl)-2-oxoethyl] 1-O-phenyl (2S)-pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 1120686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).