5-[(2-methylpropan-2-yl)oxycarbonyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid

C17H20F3NO4 — CID 68606601

IUPAC5-[(2-methylpropan-2-yl)oxycarbonyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)C1NCC(C(=O)O)C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H20F3NO4/c1-16(2,3)25-15(24)13-12(11(8-21-13)14(22)23)9-4-6-10(7-5-9)17(18,19)20/h4-7,11-13,21H,8H2,1-3H3,(H,22,23)
InChIKeyCRVFRGJRCCXBPM-UHFFFAOYSA-N
MW359.34 g/mol
LogP2.80
Rot. Bonds3

About 5-[(2-methylpropan-2-yl)oxycarbonyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid

5-[(2-methylpropan-2-yl)oxycarbonyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid (PubChem CID 68606601) has the molecular formula C17H20F3NO4 and a molecular weight of 359.34 g/mol. Its IUPAC name is 5-[(2-methylpropan-2-yl)oxycarbonyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-[(2-methylpropan-2-yl)oxycarbonyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
PubChem CID68606601
Molecular FormulaC17H20F3NO4
Molecular Weight359.34 g/mol
Exact Mass359.13
IUPAC Name5-[(2-methylpropan-2-yl)oxycarbonyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)C1NCC(C(=O)O)C1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H20F3NO4/c1-16(2,3)25-15(24)13-12(11(8-21-13)14(22)23)9-4-6-10(7-5-9)17(18,19)20/h4-7,11-13,21H,8H2,1-3H3,(H,22,23)
InChIKeyCRVFRGJRCCXBPM-UHFFFAOYSA-N
XLogP2.80
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.34
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-[4-(trifluoromethyl)phenyl]aziridine-2-carboxylate
CID 146012805
1-[(3R)-3,4-dimethylcyclopentyl]-4-(trifluoromethyl)benzene
CID 118423626
methyl (2S,5R)-5-[4-(trifluoromethyl)phenyl]piperidine-2-carboxylate
CID 96530377
methyl (2S,5S)-5-[4-(trifluoromethyl)phenyl]piperidine-2-carboxylate
CID 96530381
methyl (2R,5R)-5-[4-(trifluoromethyl)phenyl]piperidine-2-carboxylate
CID 96530379
tert-butyl N-[(2S,3R)-2-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamate
CID 132562193
methoxymethylazanide;2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
CID 159697418
tert-butyl 3-iodo-5-(trifluoromethyl)-2,3-dihydro-1H-indole-2-carboxylate
CID 174617613
2-[4-(trifluoromethyl)phenyl]cyclopentane-1-carboxylic acid
CID 81007862
1-methyl-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 134162476
tert-butyl N-pyrrolidin-3-yl-N-[4-(trifluoromethyl)phenyl]carbamate
CID 156774724
(2S)-N-methoxy-N-methyl-4-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
CID 156694647

Frequently Asked Questions

What is the IUPAC name of 5-[(2-methylpropan-2-yl)oxycarbonyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 5-[(2-methylpropan-2-yl)oxycarbonyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid (CID 68606601) is 5-[(2-methylpropan-2-yl)oxycarbonyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-[(2-methylpropan-2-yl)oxycarbonyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-[(2-methylpropan-2-yl)oxycarbonyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid is CC(C)(C)OC(=O)C1NCC(C(=O)O)C1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 5-[(2-methylpropan-2-yl)oxycarbonyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid?
The InChIKey is CRVFRGJRCCXBPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3NO4/c1-16(2,3)25-15(24)13-12(11(8-21-13)14(22)23)9-4-6-10(7-5-9)17(18,19)20/h4-7,11-13,21H,8H2,1-3H3,(H,22,23).
What are the key properties of 5-[(2-methylpropan-2-yl)oxycarbonyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid?
5-[(2-methylpropan-2-yl)oxycarbonyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid has a molecular weight of 359.34 g/mol, XLogP of 2.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methylpropan-2-yl)oxycarbonyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 68606601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).