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

C11H16F3NO4 — CID 11426084

IUPAC(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@@H](C(F)(F)F)C[C@H]1C(=O)O
InChIInChI=1S/C11H16F3NO4/c1-10(2,3)19-9(18)15-5-6(11(12,13)14)4-7(15)8(16)17/h6-7H,4-5H2,1-3H3,(H,16,17)/t6-,7-/m0/s1
InChIKeyOHIYKPXMNWXZQH-BQBZGAKWSA-N
MW283.25 g/mol
LogP2.26
Rot. Bonds1

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

(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid (PubChem CID 11426084) has the molecular formula C11H16F3NO4 and a molecular weight of 283.25 g/mol. Its IUPAC name is (2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid
PubChem CID11426084
Molecular FormulaC11H16F3NO4
Molecular Weight283.25 g/mol
Exact Mass283.10
IUPAC Name(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@@H](C(F)(F)F)C[C@H]1C(=O)O
InChIInChI=1S/C11H16F3NO4/c1-10(2,3)19-9(18)15-5-6(11(12,13)14)4-7(15)8(16)17/h6-7H,4-5H2,1-3H3,(H,16,17)/t6-,7-/m0/s1
InChIKeyOHIYKPXMNWXZQH-BQBZGAKWSA-N
XLogP2.26
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.25
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,2-Pyrrolidinedicarboxylic acid, 1-(1,1-dimethylethyl) ester, (2S)-
CID 85083
(2S,4S)-1-((tert-butoxy)carbonyl)-4-fluoropyrrolidine-2-carboxylic acid
CID 2756017
1-[(Tert-butoxy)carbonyl]pyrrolidine-2-carboxylic acid
CID 268472
Pyrrolidine-1,2-dicarboxylic acid 1-isobutyl ester
CID 3127493
N-Boc-4,4-difluoro-L-proline methyl ester
CID 11129200
(2R)-1-[(tert-butoxy)carbonyl]pyrrolidine-2-carboxylic acid
CID 688022
(2S)-1-(tert-Butoxycarbonyl)-2-methylpyrrolidine-2-carboxylic acid
CID 11206950
(R)-1-(tert-Butoxycarbonyl)-2-methylpyrrolidine-2-carboxylic acid
CID 41097301
(2S,4R)-1-[(tert-butoxy)carbonyl]-4-fluoropyrrolidine-2-carboxylic acid
CID 12043048
2-(Tert-butoxycarbonyl)-2-azabicyclo[2.1.1]hexane-1-carboxylic acid
CID 12127697
1,2-Pyrrolidinedicarboxylic acid, 4-(methoxymethyl)-, 1-(1,1-dimethylethyl) ester, (2S,4S)-
CID 69672059
(2S,3S)-1-((tert-butoxy)carbonyl)-3-(trifluoromethyl)pyrrolidine-2-carboxylic acid
CID 96134000

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid (CID 11426084) is (2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1C[C@@H](C(F)(F)F)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid?
The InChIKey is OHIYKPXMNWXZQH-BQBZGAKWSA-N. The full InChI is InChI=1S/C11H16F3NO4/c1-10(2,3)19-9(18)15-5-6(11(12,13)14)4-7(15)8(16)17/h6-7H,4-5H2,1-3H3,(H,16,17)/t6-,7-/m0/s1.
What are the key properties of (2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid?
(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid has a molecular weight of 283.25 g/mol, XLogP of 2.26, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 11426084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).