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

C16H14Cl2F3NO3 — CID 120951480

IUPAC(3S,4S)-1-[2-(3,4-dichlorophenyl)cyclopropanecarbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)C2CC2c2ccc(Cl)c(Cl)c2)C[C@H]1C(F)(F)F
InChIInChI=1S/C16H14Cl2F3NO3/c17-12-2-1-7(3-13(12)18)8-4-9(8)14(23)22-5-10(15(24)25)11(6-22)16(19,20)21/h1-3,8-11H,4-6H2,(H,24,25)/t8?,9?,10-,11-/m1/s1
InChIKeyYLZLEJAWDAAWDB-JPPWEJMLSA-N
MW396.19 g/mol
LogP3.82
Rot. Bonds3

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

(3S,4S)-1-[2-(3,4-dichlorophenyl)cyclopropanecarbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120951480) has the molecular formula C16H14Cl2F3NO3 and a molecular weight of 396.19 g/mol. Its IUPAC name is (3S,4S)-1-[2-(3,4-dichlorophenyl)cyclopropanecarbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[2-(3,4-dichlorophenyl)cyclopropanecarbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120951480
Molecular FormulaC16H14Cl2F3NO3
Molecular Weight396.19 g/mol
Exact Mass395.03
IUPAC Name(3S,4S)-1-[2-(3,4-dichlorophenyl)cyclopropanecarbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)C2CC2c2ccc(Cl)c(Cl)c2)C[C@H]1C(F)(F)F
InChIInChI=1S/C16H14Cl2F3NO3/c17-12-2-1-7(3-13(12)18)8-4-9(8)14(23)22-5-10(15(24)25)11(6-22)16(19,20)21/h1-3,8-11H,4-6H2,(H,24,25)/t8?,9?,10-,11-/m1/s1
InChIKeyYLZLEJAWDAAWDB-JPPWEJMLSA-N
XLogP3.82
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.19
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S,4S)-1-[2-(4-fluorophenyl)cyclopropanecarbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950290
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[2-(3,4-dichlorophenyl)cyclopropyl]methanone
CID 120747860
1-[2-(3,4-dichlorophenyl)cyclopropanecarbonyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119251874
[(3R)-3-aminopiperidin-1-yl]-[(1S,2R)-2-(3,4-dichlorophenyl)cyclopropyl]methanone
CID 124623000
[(3R)-3-aminopiperidin-1-yl]-[(1R,2R)-2-(3,4-dichlorophenyl)cyclopropyl]methanone
CID 124623002
(3R)-1-[(1S,2S)-2-(3,4-dichlorophenyl)cyclopropanecarbonyl]piperidine-3-carboxamide
CID 98760990
[2-(3,4-dichlorophenyl)cyclopropyl]-[4-[3-(dimethylamino)propyl]piperidin-1-yl]methanone
CID 75437645
(3R,4R)-4-(3,4-dichlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51441169
(3S,4S)-1-[[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122012883
1-[2-(3,4-dichlorophenyl)cyclopropyl]ethanone
CID 43150273
cis-(1R,2S)-2-(3,4-dichlorophenyl)cyclopropane-1-carboxamide
CID 95245016
[2-(3,4-dichlorophenyl)cyclopropyl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119539791

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2-(3,4-dichlorophenyl)cyclopropanecarbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[2-(3,4-dichlorophenyl)cyclopropanecarbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120951480) is (3S,4S)-1-[2-(3,4-dichlorophenyl)cyclopropanecarbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[2-(3,4-dichlorophenyl)cyclopropanecarbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[2-(3,4-dichlorophenyl)cyclopropanecarbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)C2CC2c2ccc(Cl)c(Cl)c2)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-[2-(3,4-dichlorophenyl)cyclopropanecarbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is YLZLEJAWDAAWDB-JPPWEJMLSA-N. The full InChI is InChI=1S/C16H14Cl2F3NO3/c17-12-2-1-7(3-13(12)18)8-4-9(8)14(23)22-5-10(15(24)25)11(6-22)16(19,20)21/h1-3,8-11H,4-6H2,(H,24,25)/t8?,9?,10-,11-/m1/s1.
What are the key properties of (3S,4S)-1-[2-(3,4-dichlorophenyl)cyclopropanecarbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[2-(3,4-dichlorophenyl)cyclopropanecarbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 396.19 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[2-(3,4-dichlorophenyl)cyclopropanecarbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120951480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).