(2S,3S)-2-methyl-1-[2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrolidine-3-carboxylic acid

C11H17F3N2O3 — CID 134305228

IUPAC(2S,3S)-2-methyl-1-[2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrolidine-3-carboxylic acid
SMILESC[C@H]1[C@@H](C(=O)O)CCN1C(=O)CN[C@H](C)C(F)(F)F
InChIInChI=1S/C11H17F3N2O3/c1-6-8(10(18)19)3-4-16(6)9(17)5-15-7(2)11(12,13)14/h6-8,15H,3-5H2,1-2H3,(H,18,19)/t6-,7+,8-/m0/s1
InChIKeyUITNNAJXEUGUAP-RNJXMRFFSA-N
MW282.26 g/mol
LogP0.85
Rot. Bonds4

About (2S,3S)-2-methyl-1-[2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrolidine-3-carboxylic acid

(2S,3S)-2-methyl-1-[2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrolidine-3-carboxylic acid (PubChem CID 134305228) has the molecular formula C11H17F3N2O3 and a molecular weight of 282.26 g/mol. Its IUPAC name is (2S,3S)-2-methyl-1-[2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-2-methyl-1-[2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrolidine-3-carboxylic acid
PubChem CID134305228
Molecular FormulaC11H17F3N2O3
Molecular Weight282.26 g/mol
Exact Mass282.12
IUPAC Name(2S,3S)-2-methyl-1-[2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrolidine-3-carboxylic acid
SMILESC[C@H]1[C@@H](C(=O)O)CCN1C(=O)CN[C@H](C)C(F)(F)F
InChIInChI=1S/C11H17F3N2O3/c1-6-8(10(18)19)3-4-16(6)9(17)5-15-7(2)11(12,13)14/h6-8,15H,3-5H2,1-2H3,(H,18,19)/t6-,7+,8-/m0/s1
InChIKeyUITNNAJXEUGUAP-RNJXMRFFSA-N
XLogP0.85
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,3S,4R)-4-amino-1-[ethyl(propan-2-yl)carbamoyl]-2-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-3-carboxylic acid
CID 90666881
(3S,4S)-4-amino-1-(2-ethylbutanoyl)pyrrolidine-3-carboxylic acid
CID 5278228
4-Amino-1-(2-ethyl-butyryl)-pyrrolidine-3-carboxylic acid
CID 44272411
(2S,3R)-2-amino-3-methyl-1-(3-methylpyrrolidin-1-yl)pentan-1-one;2,2,2-trifluoroacetic acid
CID 127047732
(2S,3R)-2-amino-1-(3-ethylpyrrolidin-1-yl)-3-methylpentan-1-one;2,2,2-trifluoroacetic acid
CID 127047985
(3S)-3-amino-4-[[(1S)-3-hydroxy-1-[[(1S,2S)-2-methyl-1-[[(1S)-2-methyl-1-[(2S)-2-[[(1S)-1-(2,2,2-trifluoroacetyl)butyl]carbamoyl]pyrrolidine-1-carbonyl]propyl]carbamoyl]butyl]carbamoyl]-3-oxo-propyl]amino]-4-oxo-butanoic acid
CID 497840
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]butanoic acid
CID 66969683
(2S)-2-amino-1-(3-fluoropyrrolidin-1-yl)-3-methylpentan-1-one;2,2,2-trifluoroacetic acid
CID 70298675
(2S,3S)-2-amino-1-[(3R)-3-fluoropyrrolidin-1-yl]-3-methylpentan-1-one;2,2,2-trifluoroacetic acid
CID 70298677
3-[(2-Methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]butanoic acid
CID 77213245
[(3R)-3-methyl-1-oxo-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)pentan-2-yl]carbamic acid
CID 87959145
[(2S,3S)-3-methyl-1-oxo-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)pentan-2-yl]carbamic acid
CID 87959146

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-methyl-1-[2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (2S,3S)-2-methyl-1-[2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrolidine-3-carboxylic acid (CID 134305228) is (2S,3S)-2-methyl-1-[2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2S,3S)-2-methyl-1-[2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (2S,3S)-2-methyl-1-[2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrolidine-3-carboxylic acid is C[C@H]1[C@@H](C(=O)O)CCN1C(=O)CN[C@H](C)C(F)(F)F.
What is the InChIKey of (2S,3S)-2-methyl-1-[2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrolidine-3-carboxylic acid?
The InChIKey is UITNNAJXEUGUAP-RNJXMRFFSA-N. The full InChI is InChI=1S/C11H17F3N2O3/c1-6-8(10(18)19)3-4-16(6)9(17)5-15-7(2)11(12,13)14/h6-8,15H,3-5H2,1-2H3,(H,18,19)/t6-,7+,8-/m0/s1.
What are the key properties of (2S,3S)-2-methyl-1-[2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrolidine-3-carboxylic acid?
(2S,3S)-2-methyl-1-[2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrolidine-3-carboxylic acid has a molecular weight of 282.26 g/mol, XLogP of 0.85, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-methyl-1-[2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 134305228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).