(3S,4S)-1-[3-(2,4-dichlorophenyl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C15H14Cl2F3NO3 — CID 120950483

IUPAC(3S,4S)-1-[3-(2,4-dichlorophenyl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)CCc2ccc(Cl)cc2Cl)C[C@H]1C(F)(F)F
InChIInChI=1S/C15H14Cl2F3NO3/c16-9-3-1-8(12(17)5-9)2-4-13(22)21-6-10(14(23)24)11(7-21)15(18,19)20/h1,3,5,10-11H,2,4,6-7H2,(H,23,24)/t10-,11-/m1/s1
InChIKeyCSDVBQKDQPDMLM-GHMZBOCLSA-N
MW384.18 g/mol
LogP3.65
Rot. Bonds4

About (3S,4S)-1-[3-(2,4-dichlorophenyl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[3-(2,4-dichlorophenyl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120950483) has the molecular formula C15H14Cl2F3NO3 and a molecular weight of 384.18 g/mol. Its IUPAC name is (3S,4S)-1-[3-(2,4-dichlorophenyl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[3-(2,4-dichlorophenyl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120950483
Molecular FormulaC15H14Cl2F3NO3
Molecular Weight384.18 g/mol
Exact Mass383.03
IUPAC Name(3S,4S)-1-[3-(2,4-dichlorophenyl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)CCc2ccc(Cl)cc2Cl)C[C@H]1C(F)(F)F
InChIInChI=1S/C15H14Cl2F3NO3/c16-9-3-1-8(12(17)5-9)2-4-13(22)21-6-10(14(23)24)11(7-21)15(18,19)20/h1,3,5,10-11H,2,4,6-7H2,(H,23,24)/t10-,11-/m1/s1
InChIKeyCSDVBQKDQPDMLM-GHMZBOCLSA-N
XLogP3.65
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.18
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S,4S)-1-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950431
3-(2,4-dichlorophenyl)-1-[(3R,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]propan-1-one
CID 97076736
3-(2,4-dichlorophenyl)-1-piperazin-1-ylpropan-1-one
CID 82134878
(3S,4S)-4-(trifluoromethyl)-1-[2-(2,4,5-trifluorophenyl)acetyl]pyrrolidine-3-carboxylic acid
CID 120951000
3-(2,4-dichlorophenyl)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 68791115
(3S,4S)-1-[3-(3,4-dimethoxyphenyl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950674
(3S,4S)-1-[(3-chloro-4-ethylphenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122093338
3-(2,4-dichlorophenyl)-1-[3-(triazol-1-yl)azetidin-1-yl]propan-1-one
CID 121154754
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(2,4-dichlorophenyl)propan-1-one
CID 90872728
3-(2,4-dichlorophenyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 100607984
(3S,4S)-1-[2-(4-bromophenyl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950216
(3S,4S)-1-[3-(2,5-difluorophenyl)propanoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 120952585

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[3-(2,4-dichlorophenyl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[3-(2,4-dichlorophenyl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120950483) is (3S,4S)-1-[3-(2,4-dichlorophenyl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[3-(2,4-dichlorophenyl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[3-(2,4-dichlorophenyl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)CCc2ccc(Cl)cc2Cl)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-[3-(2,4-dichlorophenyl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is CSDVBQKDQPDMLM-GHMZBOCLSA-N. The full InChI is InChI=1S/C15H14Cl2F3NO3/c16-9-3-1-8(12(17)5-9)2-4-13(22)21-6-10(14(23)24)11(7-21)15(18,19)20/h1,3,5,10-11H,2,4,6-7H2,(H,23,24)/t10-,11-/m1/s1.
What are the key properties of (3S,4S)-1-[3-(2,4-dichlorophenyl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[3-(2,4-dichlorophenyl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 384.18 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[3-(2,4-dichlorophenyl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120950483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).