(4-chlorophenyl)methyl 5-oxo-1-(4-propan-2-yloxycarbonylphenyl)pyrrolidine-3-carboxylate

C22H22ClNO5 — CID 2982010

IUPAC(4-chlorophenyl)methyl 5-oxo-1-(4-propan-2-yloxycarbonylphenyl)pyrrolidine-3-carboxylate
SMILESCC(C)OC(=O)c1ccc(N2CC(C(=O)OCc3ccc(Cl)cc3)CC2=O)cc1
InChIInChI=1S/C22H22ClNO5/c1-14(2)29-22(27)16-5-9-19(10-6-16)24-12-17(11-20(24)25)21(26)28-13-15-3-7-18(23)8-4-15/h3-10,14,17H,11-13H2,1-2H3
InChIKeyFDWGFECOUMRFRL-UHFFFAOYSA-N
MW415.87 g/mol
LogP4.00
Rot. Bonds6

About (4-chlorophenyl)methyl 5-oxo-1-(4-propan-2-yloxycarbonylphenyl)pyrrolidine-3-carboxylate

(4-chlorophenyl)methyl 5-oxo-1-(4-propan-2-yloxycarbonylphenyl)pyrrolidine-3-carboxylate (PubChem CID 2982010) has the molecular formula C22H22ClNO5 and a molecular weight of 415.87 g/mol. Its IUPAC name is (4-chlorophenyl)methyl 5-oxo-1-(4-propan-2-yloxycarbonylphenyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(4-chlorophenyl)methyl 5-oxo-1-(4-propan-2-yloxycarbonylphenyl)pyrrolidine-3-carboxylate
PubChem CID2982010
Molecular FormulaC22H22ClNO5
Molecular Weight415.87 g/mol
Exact Mass415.12
IUPAC Name(4-chlorophenyl)methyl 5-oxo-1-(4-propan-2-yloxycarbonylphenyl)pyrrolidine-3-carboxylate
SMILESCC(C)OC(=O)c1ccc(N2CC(C(=O)OCc3ccc(Cl)cc3)CC2=O)cc1
InChIInChI=1S/C22H22ClNO5/c1-14(2)29-22(27)16-5-9-19(10-6-16)24-12-17(11-20(24)25)21(26)28-13-15-3-7-18(23)8-4-15/h3-10,14,17H,11-13H2,1-2H3
InChIKeyFDWGFECOUMRFRL-UHFFFAOYSA-N
XLogP4.00
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.87
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-oxo-1-(4-propan-2-yloxycarbonylphenyl)pyrrolidine-3-carboxylic acid
CID 50888665
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (3S)-5-oxo-1-(4-propoxycarbonylphenyl)pyrrolidine-3-carboxylate
CID 9498094
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (3R)-5-oxo-1-(4-propoxycarbonylphenyl)pyrrolidine-3-carboxylate
CID 9498095
[1-(4-chlorophenyl)-1-oxopropan-2-yl] 5-oxo-1-(4-propoxycarbonylphenyl)pyrrolidine-3-carboxylate
CID 11837780
(2-anilino-2-oxoethyl) (3S)-5-oxo-1-(4-propan-2-yloxycarbonylphenyl)pyrrolidine-3-carboxylate
CID 124578850
[2-(4-chlorophenyl)-2-oxoethyl] (3S)-5-oxo-1-(4-propoxycarbonylphenyl)pyrrolidine-3-carboxylate
CID 9498067
[2-(4-chlorophenyl)-2-oxoethyl] 5-oxo-1-(4-propoxycarbonylphenyl)pyrrolidine-3-carboxylate
CID 3325491
[2-(4-chlorophenyl)-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1040869
methyl (3R)-1-[4-[(4-chlorophenyl)methoxy]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 1272534
methyl 1-[4-[(4-chlorophenyl)methoxy]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 5165669
[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] (3S)-1-(4-ethoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 124580534
(2-chlorophenyl)methyl (3R)-1-(4-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1218871

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methyl 5-oxo-1-(4-propan-2-yloxycarbonylphenyl)pyrrolidine-3-carboxylate?
The IUPAC name of (4-chlorophenyl)methyl 5-oxo-1-(4-propan-2-yloxycarbonylphenyl)pyrrolidine-3-carboxylate (CID 2982010) is (4-chlorophenyl)methyl 5-oxo-1-(4-propan-2-yloxycarbonylphenyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for (4-chlorophenyl)methyl 5-oxo-1-(4-propan-2-yloxycarbonylphenyl)pyrrolidine-3-carboxylate?
The canonical SMILES for (4-chlorophenyl)methyl 5-oxo-1-(4-propan-2-yloxycarbonylphenyl)pyrrolidine-3-carboxylate is CC(C)OC(=O)c1ccc(N2CC(C(=O)OCc3ccc(Cl)cc3)CC2=O)cc1.
What is the InChIKey of (4-chlorophenyl)methyl 5-oxo-1-(4-propan-2-yloxycarbonylphenyl)pyrrolidine-3-carboxylate?
The InChIKey is FDWGFECOUMRFRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClNO5/c1-14(2)29-22(27)16-5-9-19(10-6-16)24-12-17(11-20(24)25)21(26)28-13-15-3-7-18(23)8-4-15/h3-10,14,17H,11-13H2,1-2H3.
What are the key properties of (4-chlorophenyl)methyl 5-oxo-1-(4-propan-2-yloxycarbonylphenyl)pyrrolidine-3-carboxylate?
(4-chlorophenyl)methyl 5-oxo-1-(4-propan-2-yloxycarbonylphenyl)pyrrolidine-3-carboxylate has a molecular weight of 415.87 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl 5-oxo-1-(4-propan-2-yloxycarbonylphenyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 2982010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).