(3S,4S)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C11H13F3N2O2S — CID 120954201

IUPAC(3S,4S)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1ncc(CN2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)s1
InChIInChI=1S/C11H13F3N2O2S/c1-6-15-2-7(19-6)3-16-4-8(10(17)18)9(5-16)11(12,13)14/h2,8-9H,3-5H2,1H3,(H,17,18)/t8-,9-/m1/s1
InChIKeyBGOLQMUTRQAULU-RKDXNWHRSA-N
MW294.30 g/mol
LogP2.15
Rot. Bonds3

About (3S,4S)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120954201) has the molecular formula C11H13F3N2O2S and a molecular weight of 294.30 g/mol. Its IUPAC name is (3S,4S)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120954201
Molecular FormulaC11H13F3N2O2S
Molecular Weight294.30 g/mol
Exact Mass294.06
IUPAC Name(3S,4S)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1ncc(CN2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)s1
InChIInChI=1S/C11H13F3N2O2S/c1-6-15-2-7(19-6)3-16-4-8(10(17)18)9(5-16)11(12,13)14/h2,8-9H,3-5H2,1H3,(H,17,18)/t8-,9-/m1/s1
InChIKeyBGOLQMUTRQAULU-RKDXNWHRSA-N
XLogP2.15
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120954201) is (3S,4S)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is Cc1ncc(CN2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)s1.
What is the InChIKey of (3S,4S)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is BGOLQMUTRQAULU-RKDXNWHRSA-N. The full InChI is InChI=1S/C11H13F3N2O2S/c1-6-15-2-7(19-6)3-16-4-8(10(17)18)9(5-16)11(12,13)14/h2,8-9H,3-5H2,1H3,(H,17,18)/t8-,9-/m1/s1.
What are the key properties of (3S,4S)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 294.30 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120954201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).