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

C12H15F3N2O2S — CID 120954414

IUPAC(3S,4S)-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1nc(C)c(CN2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)s1
InChIInChI=1S/C12H15F3N2O2S/c1-6-10(20-7(2)16-6)5-17-3-8(11(18)19)9(4-17)12(13,14)15/h8-9H,3-5H2,1-2H3,(H,18,19)/t8-,9-/m1/s1
InChIKeyIKHBQIZAZUHTMO-RKDXNWHRSA-N
MW308.33 g/mol
LogP2.45
Rot. Bonds3

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

(3S,4S)-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120954414) has the molecular formula C12H15F3N2O2S and a molecular weight of 308.33 g/mol. Its IUPAC name is (3S,4S)-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120954414
Molecular FormulaC12H15F3N2O2S
Molecular Weight308.33 g/mol
Exact Mass308.08
IUPAC Name(3S,4S)-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1nc(C)c(CN2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)s1
InChIInChI=1S/C12H15F3N2O2S/c1-6-10(20-7(2)16-6)5-17-3-8(11(18)19)9(4-17)12(13,14)15/h8-9H,3-5H2,1-2H3,(H,18,19)/t8-,9-/m1/s1
InChIKeyIKHBQIZAZUHTMO-RKDXNWHRSA-N
XLogP2.45
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120954414) is (3S,4S)-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is Cc1nc(C)c(CN2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)s1.
What is the InChIKey of (3S,4S)-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is IKHBQIZAZUHTMO-RKDXNWHRSA-N. The full InChI is InChI=1S/C12H15F3N2O2S/c1-6-10(20-7(2)16-6)5-17-3-8(11(18)19)9(4-17)12(13,14)15/h8-9H,3-5H2,1-2H3,(H,18,19)/t8-,9-/m1/s1.
What are the key properties of (3S,4S)-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 308.33 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120954414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).