(2S)-1-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]pyrrolidine-2-carboxylic acid

C14H14F3NO4 — CID 11290073

IUPAC(2S)-1-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)OCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H14F3NO4/c15-14(16,17)10-5-3-9(4-6-10)8-22-13(21)18-7-1-2-11(18)12(19)20/h3-6,11H,1-2,7-8H2,(H,19,20)/t11-/m0/s1
InChIKeyQIAPRGYKWCANDY-NSHDSACASA-N
MW317.26 g/mol
LogP2.89
Rot. Bonds3

About (2S)-1-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]pyrrolidine-2-carboxylic acid

(2S)-1-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 11290073) has the molecular formula C14H14F3NO4 and a molecular weight of 317.26 g/mol. Its IUPAC name is (2S)-1-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID11290073
Molecular FormulaC14H14F3NO4
Molecular Weight317.26 g/mol
Exact Mass317.09
IUPAC Name(2S)-1-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)OCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H14F3NO4/c15-14(16,17)10-5-3-9(4-6-10)8-22-13(21)18-7-1-2-11(18)12(19)20/h3-6,11H,1-2,7-8H2,(H,19,20)/t11-/m0/s1
InChIKeyQIAPRGYKWCANDY-NSHDSACASA-N
XLogP2.89
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.26
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-[4-(trifluoromethyl)phenyl]propanoyl]pyrrolidine-2-carboxylic acid
CID 119355979
(2R)-1-[2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidine-2-carboxylic acid
CID 78920281
(2S)-1-[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl]methoxycarbonyl]pyrrolidine-2-carboxylic acid
CID 11136228
1-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]azetidine-2-carboxylic acid
CID 14499798
(2S)-1-[4-oxo-6-[4-(trifluoromethyl)phenyl]hexanoyl]pyrrolidine-2-carboxylic acid
CID 67909577
1-hydroxypyrrolidine-2,5-dione;(2R)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 70459908
benzyl 2-benzoylpyrrolidine-1-carboxylate
CID 110357682
[amino-(1-phenylmethoxycarbonylpyrrolidin-2-yl)methylidene]azanium chloride
CID 135905283
benzyl (2R)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 667614
1-methylsulfonyl-4-propylbenzene;(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 91318205
benzyl 2-[(4-tert-butylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 91182280
benzyl (2R)-2-acetylpiperidine-1-carboxylate
CID 89477385

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]pyrrolidine-2-carboxylic acid (CID 11290073) is (2S)-1-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1C(=O)OCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2S)-1-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is QIAPRGYKWCANDY-NSHDSACASA-N. The full InChI is InChI=1S/C14H14F3NO4/c15-14(16,17)10-5-3-9(4-6-10)8-22-13(21)18-7-1-2-11(18)12(19)20/h3-6,11H,1-2,7-8H2,(H,19,20)/t11-/m0/s1.
What are the key properties of (2S)-1-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 317.26 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 11290073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).