(3R,4S)-1-phenylmethoxycarbonyl-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid

C20H18F3NO4 — CID 171363974

IUPAC(3R,4S)-1-phenylmethoxycarbonyl-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H18F3NO4/c21-20(22,23)15-8-6-14(7-9-15)16-10-24(11-17(16)18(25)26)19(27)28-12-13-4-2-1-3-5-13/h1-9,16-17H,10-12H2,(H,25,26)/t16-,17+/m1/s1
InChIKeyBPLWEZLWVQFQEJ-SJORKVTESA-N
MW393.36 g/mol
LogP4.14
Rot. Bonds4

About (3R,4S)-1-phenylmethoxycarbonyl-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid

(3R,4S)-1-phenylmethoxycarbonyl-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid (PubChem CID 171363974) has the molecular formula C20H18F3NO4 and a molecular weight of 393.36 g/mol. Its IUPAC name is (3R,4S)-1-phenylmethoxycarbonyl-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-1-phenylmethoxycarbonyl-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
PubChem CID171363974
Molecular FormulaC20H18F3NO4
Molecular Weight393.36 g/mol
Exact Mass393.12
IUPAC Name(3R,4S)-1-phenylmethoxycarbonyl-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H18F3NO4/c21-20(22,23)15-8-6-14(7-9-15)16-10-24(11-17(16)18(25)26)19(27)28-12-13-4-2-1-3-5-13/h1-9,16-17H,10-12H2,(H,25,26)/t16-,17+/m1/s1
InChIKeyBPLWEZLWVQFQEJ-SJORKVTESA-N
XLogP4.14
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.36
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4R)-1-phenylmethoxycarbonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 54424893
(3R,4S)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 25418029
(3R,4S)-4-(fluoromethyl)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 170901087
(3R,4R)-4-(fluoromethyl)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 67126561
(3R,4S)-4-iodo-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 89452994
benzyl (3R,4S)-3-hydroxy-4-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 178195250
(3S,4R)-4-ethyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 89439878
(3S,4R)-4-(3-cyclopentyloxy-4-methoxyphenyl)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 67015224
(3S,4R)-4-methoxy-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 58284680
1-methyl-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 134162476
benzyl 3-[4-(trifluoromethyl)-2-pyridinyl]azetidine-1-carboxylate
CID 137499436
benzyl 3-(trifluoromethylsulfonyloxy)azetidine-1-carboxylate
CID 131847470

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-phenylmethoxycarbonyl-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-1-phenylmethoxycarbonyl-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid (CID 171363974) is (3R,4S)-1-phenylmethoxycarbonyl-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-1-phenylmethoxycarbonyl-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-1-phenylmethoxycarbonyl-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid is O=C(O)[C@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (3R,4S)-1-phenylmethoxycarbonyl-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid?
The InChIKey is BPLWEZLWVQFQEJ-SJORKVTESA-N. The full InChI is InChI=1S/C20H18F3NO4/c21-20(22,23)15-8-6-14(7-9-15)16-10-24(11-17(16)18(25)26)19(27)28-12-13-4-2-1-3-5-13/h1-9,16-17H,10-12H2,(H,25,26)/t16-,17+/m1/s1.
What are the key properties of (3R,4S)-1-phenylmethoxycarbonyl-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid?
(3R,4S)-1-phenylmethoxycarbonyl-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid has a molecular weight of 393.36 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-phenylmethoxycarbonyl-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 171363974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).