(5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylic acid

C17H20F3NO4 — CID 138979840

IUPAC(5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C(C(=O)O)CC[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H20F3NO4/c1-16(2,3)25-15(24)21-12(8-9-13(21)14(22)23)10-4-6-11(7-5-10)17(18,19)20/h4-7,12-13H,8-9H2,1-3H3,(H,22,23)/t12-,13?/m0/s1
InChIKeyTUHDAINVFCKHTL-UEWDXFNNSA-N
MW359.34 g/mol
LogP4.23
Rot. Bonds2

About (5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylic acid

(5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylic acid (PubChem CID 138979840) has the molecular formula C17H20F3NO4 and a molecular weight of 359.34 g/mol. Its IUPAC name is (5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylic acid
PubChem CID138979840
Molecular FormulaC17H20F3NO4
Molecular Weight359.34 g/mol
Exact Mass359.13
IUPAC Name(5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C(C(=O)O)CC[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H20F3NO4/c1-16(2,3)25-15(24)21-12(8-9-13(21)14(22)23)10-4-6-11(7-5-10)17(18,19)20/h4-7,12-13H,8-9H2,1-3H3,(H,22,23)/t12-,13?/m0/s1
InChIKeyTUHDAINVFCKHTL-UEWDXFNNSA-N
XLogP4.23
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 ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,4S,5S)-2-Isobutyl-5-isopropyl-1-(4-trifluoromethyl-benzoyl)-pyrrolidine-2,4-dicarboxylic acid
CID 5275429
1-(1,1-Dimethylethyl) 4-phenyl-1,2-pyrrolidinedicarboxylate
CID 4712506
2-((tert-butoxy)carbonyl)-2,3-dihydro-1H-isoindole-1-carboxylic acid
CID 2755967
(2S,5R)-1-[(tert-butoxy)carbonyl]-5-phenylpyrrolidine-2-carboxylic acid
CID 2755972
Boc-(R)-alpha-(4-fluorobenzyl)-Pro-OH
CID 2761832
1-((Tert-butoxy)carbonyl)-5-phenylpyrrolidine-2-carboxylic acid
CID 4712505
1-[(Tert-butoxy)carbonyl]-3-phenylpyrrolidine-2-carboxylic acid
CID 4712514
2-Benzyl-1-[(tert-butoxy)carbonyl]pyrrolidine-2-carboxylic acid
CID 5056297
Boc-(S)-alpha-benzyl-Pro-OH
CID 6950294
Boc-(S)-alpha-(4-fluorobenzyl)-Pro-OH
CID 6950511
1-(1,1-Dimethylethyl) (2S,4S)-4-(phenylmethyl)-1,2-pyrrolidinedicarboxylate
CID 11012191
(2R,5S)-1-((tert-butoxy)carbonyl)-5-phenylpyrrolidine-2-carboxylic acid
CID 17040153

Frequently Asked Questions

What is the IUPAC name of (5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylic acid (CID 138979840) is (5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1C(C(=O)O)CC[C@H]1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylic acid?
The InChIKey is TUHDAINVFCKHTL-UEWDXFNNSA-N. The full InChI is InChI=1S/C17H20F3NO4/c1-16(2,3)25-15(24)21-12(8-9-13(21)14(22)23)10-4-6-11(7-5-10)17(18,19)20/h4-7,12-13H,8-9H2,1-3H3,(H,22,23)/t12-,13?/m0/s1.
What are the key properties of (5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylic acid?
(5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylic acid has a molecular weight of 359.34 g/mol, XLogP of 4.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 138979840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).