(3R)-1-[[3-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-4-fluorophenyl]methyl]pyrrolidine-3-carboxylic acid

C23H27ClFNO2 — CID 58374419

IUPAC(3R)-1-[[3-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-4-fluorophenyl]methyl]pyrrolidine-3-carboxylic acid
SMILESCC[C@@H](Cc1cc(CN2CC[C@@H](C(=O)O)C2)ccc1F)c1ccc(Cl)c(C)c1
InChIInChI=1S/C23H27ClFNO2/c1-3-17(18-5-6-21(24)15(2)10-18)12-20-11-16(4-7-22(20)25)13-26-9-8-19(14-26)23(27)28/h4-7,10-11,17,19H,3,8-9,12-14H2,1-2H3,(H,27,28)/t17-,19+/m0/s1
InChIKeyHABNBIVXBWQAIJ-PKOBYXMFSA-N
MW403.93 g/mol
LogP5.43
Rot. Bonds7

About (3R)-1-[[3-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-4-fluorophenyl]methyl]pyrrolidine-3-carboxylic acid

(3R)-1-[[3-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-4-fluorophenyl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 58374419) has the molecular formula C23H27ClFNO2 and a molecular weight of 403.93 g/mol. Its IUPAC name is (3R)-1-[[3-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-4-fluorophenyl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[[3-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-4-fluorophenyl]methyl]pyrrolidine-3-carboxylic acid
PubChem CID58374419
Molecular FormulaC23H27ClFNO2
Molecular Weight403.93 g/mol
Exact Mass403.17
IUPAC Name(3R)-1-[[3-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-4-fluorophenyl]methyl]pyrrolidine-3-carboxylic acid
SMILESCC[C@@H](Cc1cc(CN2CC[C@@H](C(=O)O)C2)ccc1F)c1ccc(Cl)c(C)c1
InChIInChI=1S/C23H27ClFNO2/c1-3-17(18-5-6-21(24)15(2)10-18)12-20-11-16(4-7-22(20)25)13-26-9-8-19(14-26)23(27)28/h4-7,10-11,17,19H,3,8-9,12-14H2,1-2H3,(H,27,28)/t17-,19+/m0/s1
InChIKeyHABNBIVXBWQAIJ-PKOBYXMFSA-N
XLogP5.43
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.93
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S,4R)-1-(2-chloro-6-fluoro-3-methylbenzoyl)-4-phenylpyrrolidine-3-carboxylic acid
CID 70722479
(3S,4S)-1-Benzyl-4-(4-chloro-3-fluoro-phenyl)-pyrrolidine-3-carboxylic acid
CID 46832839
(3R,4R)-1-Benzyl-4-(4-chloro-3-fluoro-phenyl)-pyrrolidine-3-carboxylic acid
CID 46833134
(3S,4R)-1-Benzyl-4-(4-chloro-3-fluoro-phenyl)-pyrrolidine-3-carboxylic acid methyl ester
CID 58303025
(3S,4R)-1-Benzyl-4-(4-chloro-3-fluoro-phenyl)-pyrrolidine-3-carboxylic acid
CID 58303139
1-[[3-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]-2,6-dimethylphenyl]methyl]azetidine-3-carboxylic acid
CID 58374424
1-[[3-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-2-fluorophenyl]methyl]azetidine-3-carboxylic acid
CID 58374425
1-[[2-chloro-5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]phenyl]methyl]azetidine-3-carboxylic acid
CID 58374432
3-[[2-chloro-5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]phenyl]methylamino]propanoic acid
CID 58374433
(3R)-1-[[5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]-2-ethylphenyl]methyl]pyrrolidine-3-carboxylic acid
CID 58374443
1-[[5-[(2S)-2-(4-chloro-3-methylphenyl)-3,3,3-trifluoropropyl]-2-methylphenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 58374452
1-[[3-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-4-fluorophenyl]methyl]azetidine-3-carboxylic acid
CID 58374462

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[3-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-4-fluorophenyl]methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[[3-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-4-fluorophenyl]methyl]pyrrolidine-3-carboxylic acid (CID 58374419) is (3R)-1-[[3-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-4-fluorophenyl]methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[[3-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-4-fluorophenyl]methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[[3-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-4-fluorophenyl]methyl]pyrrolidine-3-carboxylic acid is CC[C@@H](Cc1cc(CN2CC[C@@H](C(=O)O)C2)ccc1F)c1ccc(Cl)c(C)c1.
What is the InChIKey of (3R)-1-[[3-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-4-fluorophenyl]methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is HABNBIVXBWQAIJ-PKOBYXMFSA-N. The full InChI is InChI=1S/C23H27ClFNO2/c1-3-17(18-5-6-21(24)15(2)10-18)12-20-11-16(4-7-22(20)25)13-26-9-8-19(14-26)23(27)28/h4-7,10-11,17,19H,3,8-9,12-14H2,1-2H3,(H,27,28)/t17-,19+/m0/s1.
What are the key properties of (3R)-1-[[3-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-4-fluorophenyl]methyl]pyrrolidine-3-carboxylic acid?
(3R)-1-[[3-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-4-fluorophenyl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 403.93 g/mol, XLogP of 5.43, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[[3-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-4-fluorophenyl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 58374419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).