methyl (2S)-1-[(4-chlorophenyl)-(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate

C19H17ClFNO3 — CID 23238668

IUPACmethyl (2S)-1-[(4-chlorophenyl)-(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCC(=O)N1C(c1ccc(F)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C19H17ClFNO3/c1-25-19(24)16-10-11-17(23)22(16)18(12-2-6-14(20)7-3-12)13-4-8-15(21)9-5-13/h2-9,16,18H,10-11H2,1H3/t16-,18?/m0/s1
InChIKeyUCOFTKYNAZNRCG-ATNAJCNCSA-N
MW361.80 g/mol
LogP3.73
Rot. Bonds4

About methyl (2S)-1-[(4-chlorophenyl)-(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate

methyl (2S)-1-[(4-chlorophenyl)-(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate (PubChem CID 23238668) has the molecular formula C19H17ClFNO3 and a molecular weight of 361.80 g/mol. Its IUPAC name is methyl (2S)-1-[(4-chlorophenyl)-(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[(4-chlorophenyl)-(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate
PubChem CID23238668
Molecular FormulaC19H17ClFNO3
Molecular Weight361.80 g/mol
Exact Mass361.09
IUPAC Namemethyl (2S)-1-[(4-chlorophenyl)-(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCC(=O)N1C(c1ccc(F)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C19H17ClFNO3/c1-25-19(24)16-10-11-17(23)22(16)18(12-2-6-14(20)7-3-12)13-4-8-15(21)9-5-13/h2-9,16,18H,10-11H2,1H3/t16-,18?/m0/s1
InChIKeyUCOFTKYNAZNRCG-ATNAJCNCSA-N
XLogP3.73
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.80
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

L-Proline, 1-((4-chlorophenyl)methyl)-5-oxo-
CID 3042462
Methyl 1-[1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]pyrrolidine-2-carboxylate
CID 4406324
L-Proline, 1-((4-chlorophenyl)methyl)-5-oxo-, methyl ester
CID 3042458
L-Proline, 1-((4-fluorophenyl)methyl)-5-oxo-, methyl ester
CID 3042457
(R)-1-(4-Chlorobenzyl)-5-oxopyrrolidine-2-carboxylic acid
CID 40582645
L-Proline, 1-((3,4-dichlorophenyl)methyl)-5-oxo-, methyl ester
CID 3042459
L-Proline, 1-((2,6-dichlorophenyl)methyl)-5-oxo-, methyl ester
CID 3042460
l-proline, 1-((4-chlorophenyl)methyl)-5-oxo-, ammonium salt
CID 3042466
L-Proline, 1-((4-chlorophenyl)methyl)-5-oxo-, compd. with N-ethylethanamine (1:1)
CID 3042470
L-Proline, 1-((4-chlorophenyl)methyl)-5-oxo-, compd. with N-(1-methylethyl)-2-propanamine (1:1)
CID 3042471
L-Proline, 1-((4-chlorophenyl)methyl)-5-oxo-, compd. with N-(1-methylethyl)benzenemethanamine (1:1)
CID 3042472
L-Proline, 1-((4-chlorophenyl)methyl)-5-oxo-, 2-(dimethylamino)ethyl ester, (Z)-2-butenedioate (1:1)
CID 6446114

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[(4-chlorophenyl)-(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[(4-chlorophenyl)-(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate (CID 23238668) is methyl (2S)-1-[(4-chlorophenyl)-(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[(4-chlorophenyl)-(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[(4-chlorophenyl)-(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCC(=O)N1C(c1ccc(F)cc1)c1ccc(Cl)cc1.
What is the InChIKey of methyl (2S)-1-[(4-chlorophenyl)-(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate?
The InChIKey is UCOFTKYNAZNRCG-ATNAJCNCSA-N. The full InChI is InChI=1S/C19H17ClFNO3/c1-25-19(24)16-10-11-17(23)22(16)18(12-2-6-14(20)7-3-12)13-4-8-15(21)9-5-13/h2-9,16,18H,10-11H2,1H3/t16-,18?/m0/s1.
What are the key properties of methyl (2S)-1-[(4-chlorophenyl)-(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate?
methyl (2S)-1-[(4-chlorophenyl)-(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate has a molecular weight of 361.80 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[(4-chlorophenyl)-(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 23238668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).