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

C11H16F3NO5 — CID 146049042

IUPAC(2R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethoxy)pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@@H](OC(F)(F)F)C[C@@H]1C(=O)O
InChIInChI=1S/C11H16F3NO5/c1-10(2,3)20-9(18)15-5-6(19-11(12,13)14)4-7(15)8(16)17/h6-7H,4-5H2,1-3H3,(H,16,17)/t6-,7+/m0/s1
InChIKeyCRUABPPTMKHIHH-NKWVEPMBSA-N
MW299.25 g/mol
LogP1.99
Rot. Bonds2

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

(2R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethoxy)pyrrolidine-2-carboxylic acid (PubChem CID 146049042) has the molecular formula C11H16F3NO5 and a molecular weight of 299.25 g/mol. Its IUPAC name is (2R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethoxy)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethoxy)pyrrolidine-2-carboxylic acid
PubChem CID146049042
Molecular FormulaC11H16F3NO5
Molecular Weight299.25 g/mol
Exact Mass299.10
IUPAC Name(2R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethoxy)pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@@H](OC(F)(F)F)C[C@@H]1C(=O)O
InChIInChI=1S/C11H16F3NO5/c1-10(2,3)20-9(18)15-5-6(19-11(12,13)14)4-7(15)8(16)17/h6-7H,4-5H2,1-3H3,(H,16,17)/t6-,7+/m0/s1
InChIKeyCRUABPPTMKHIHH-NKWVEPMBSA-N
XLogP1.99
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethoxy)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

ethane;(2S,4S)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 171535084
(2S,4S)-4-ethoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 15222300
ethane;(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid
CID 172626143
(4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 24903603
(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonyloxypyrrolidine-2-carboxylic acid
CID 95381249
(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonyloxypyrrolidine-2-carboxylic acid
CID 54148811
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]aziridine-2-carboxylic acid
CID 53482071
(4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 66848111
(2S)-1-tert-butoxycarbonylaziridine-2-carboxylic acid;lithium salt
CID 156758166
(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-sulfanylpyrrolidine-2-carboxylic acid
CID 89321697
tert-butyl (2S,4S)-2-(methylaminomethyl)-4-(trifluoromethoxy)pyrrolidine-1-carboxylate
CID 175670759
(2R,4R)-4-(4-fluorophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 98006168

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethoxy)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethoxy)pyrrolidine-2-carboxylic acid (CID 146049042) is (2R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethoxy)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethoxy)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethoxy)pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1C[C@@H](OC(F)(F)F)C[C@@H]1C(=O)O.
What is the InChIKey of (2R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethoxy)pyrrolidine-2-carboxylic acid?
The InChIKey is CRUABPPTMKHIHH-NKWVEPMBSA-N. The full InChI is InChI=1S/C11H16F3NO5/c1-10(2,3)20-9(18)15-5-6(19-11(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 (2R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethoxy)pyrrolidine-2-carboxylic acid?
(2R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethoxy)pyrrolidine-2-carboxylic acid has a molecular weight of 299.25 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethoxy)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 146049042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).