(3R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid

C17H20F3NO4 — CID 44828562

IUPAC(3R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@H](C(=O)O)[C@@H](c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C17H20F3NO4/c1-16(2,3)25-15(24)21-8-12(13(9-21)14(22)23)10-5-4-6-11(7-10)17(18,19)20/h4-7,12-13H,8-9H2,1-3H3,(H,22,23)/t12-,13+/m1/s1
InChIKeyUOAPWTFROWHGSC-OLZOCXBDSA-N
MW359.34 g/mol
LogP3.74
Rot. Bonds2

About (3R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid

(3R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid (PubChem CID 44828562) has the molecular formula C17H20F3NO4 and a molecular weight of 359.34 g/mol. Its IUPAC name is (3R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
PubChem CID44828562
Molecular FormulaC17H20F3NO4
Molecular Weight359.34 g/mol
Exact Mass359.13
IUPAC Name(3R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@H](C(=O)O)[C@@H](c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C17H20F3NO4/c1-16(2,3)25-15(24)21-8-12(13(9-21)14(22)23)10-5-4-6-11(7-10)17(18,19)20/h4-7,12-13H,8-9H2,1-3H3,(H,22,23)/t12-,13+/m1/s1
InChIKeyUOAPWTFROWHGSC-OLZOCXBDSA-N
XLogP3.74
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.34
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-5alpha-Phenylpiperidine-1,3alpha-dicarboxylic acid 1-tert-butyl ester
CID 86309389
(3S,4R)-1-(tert-butoxycarbonyl)-4-phenylpyrrolidine-3-carboxylic acid
CID 2762094
1-(tert-Butoxycarbonyl)-4-(4-chlorophenyl)pyrrolidine-3-carboxylic acid
CID 2762112
rac-(3R,4S)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 2762153
1-(Tert-butoxycarbonyl)-4-phenylpyrrolidine-3-carboxylic acid
CID 3735253
(3R,4R)-1-(tert-Butoxycarbonyl)-4-phenylpiperidine-3-carboxylic acid
CID 17040091
2-(1-((Tert-butoxy)carbonyl)-3-phenylpyrrolidin-3-yl)acetic acid
CID 24213825
(3R,4R)-1-Boc-4-phenylpyrrolidine-3-carboxylic Acid
CID 24850525
1-[(Tert-butoxy)carbonyl]-3-phenylpyrrolidine-3-carboxylic acid
CID 44607703
(3R,4S)-rel-1-(tert-Butoxycarbonyl)-4-(2-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 44828612
(+-)-trans-N-Boc-4-phenylpyrrolidine-3-carboxylic acid
CID 45925968
(3R,4R)-rel-3-Phenyl-1,4-piperidinedicarboxylic acid 1-(1,1-dimethylethyl) ester
CID 67232025

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid (CID 44828562) is (3R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid is CC(C)(C)OC(=O)N1C[C@H](C(=O)O)[C@@H](c2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of (3R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid?
The InChIKey is UOAPWTFROWHGSC-OLZOCXBDSA-N. The full InChI is InChI=1S/C17H20F3NO4/c1-16(2,3)25-15(24)21-8-12(13(9-21)14(22)23)10-5-4-6-11(7-10)17(18,19)20/h4-7,12-13H,8-9H2,1-3H3,(H,22,23)/t12-,13+/m1/s1.
What are the key properties of (3R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid?
(3R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid has a molecular weight of 359.34 g/mol, XLogP of 3.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 44828562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).