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

C11H16F3NO4 — CID 54594756

IUPAC(2S,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC[C@@H](C(F)(F)F)[C@H]1C(=O)O
InChIInChI=1S/C11H16F3NO4/c1-10(2,3)19-9(18)15-5-4-6(11(12,13)14)7(15)8(16)17/h6-7H,4-5H2,1-3H3,(H,16,17)/t6-,7+/m1/s1
InChIKeyBQBZFVBNWIBSHC-RQJHMYQMSA-N
MW283.25 g/mol
LogP2.26
Rot. Bonds1

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

(2S,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)pyrrolidine-2-carboxylic acid (PubChem CID 54594756) has the molecular formula C11H16F3NO4 and a molecular weight of 283.25 g/mol. Its IUPAC name is (2S,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)pyrrolidine-2-carboxylic acid
PubChem CID54594756
Molecular FormulaC11H16F3NO4
Molecular Weight283.25 g/mol
Exact Mass283.10
IUPAC Name(2S,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC[C@@H](C(F)(F)F)[C@H]1C(=O)O
InChIInChI=1S/C11H16F3NO4/c1-10(2,3)19-9(18)15-5-4-6(11(12,13)14)7(15)8(16)17/h6-7H,4-5H2,1-3H3,(H,16,17)/t6-,7+/m1/s1
InChIKeyBQBZFVBNWIBSHC-RQJHMYQMSA-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

Analyze (2S,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)pyrrolidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrrolidine-2-carboxylic acid
CID 154846623
1-O-tert-butyl 2-O-(chloromethyl) (2S,3R)-3-(trifluoromethyl)pyrrolidine-1,2-dicarboxylate
CID 165438949
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2,3-dicarboxylic acid
CID 67220720
(2S,3S)-3-tert-butyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 129412029
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)pyrrolidin-2-yl]acetic acid
CID 165458872
(2R,3R)-3-(fluoromethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 168908245
3-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 22324543
ditert-butyl (3S)-3-hydroxypyrrolidine-1,2-dicarboxylate
CID 90943157
(3R)-3-cyano-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 20828625
(2S)-3-cyano-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 69352248
(2S,3S)-3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 54475314
(2S,3R)-3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 86326501

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)pyrrolidine-2-carboxylic acid (CID 54594756) is (2S,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1CC[C@@H](C(F)(F)F)[C@H]1C(=O)O.
What is the InChIKey of (2S,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)pyrrolidine-2-carboxylic acid?
The InChIKey is BQBZFVBNWIBSHC-RQJHMYQMSA-N. The full InChI is InChI=1S/C11H16F3NO4/c1-10(2,3)19-9(18)15-5-4-6(11(12,13)14)7(15)8(16)17/h6-7H,4-5H2,1-3H3,(H,16,17)/t6-,7+/m1/s1.
What are the key properties of (2S,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)pyrrolidine-2-carboxylic acid?
(2S,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(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,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 54594756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).