2,2,2-trifluoroethyl (2S)-2-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate

C12H14F3N3O3S — CID 95242825

IUPAC2,2,2-trifluoroethyl (2S)-2-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCc1csc(NC(=O)[C@@H]2CCCN2C(=O)OCC(F)(F)F)n1
InChIInChI=1S/C12H14F3N3O3S/c1-7-5-22-10(16-7)17-9(19)8-3-2-4-18(8)11(20)21-6-12(13,14)15/h5,8H,2-4,6H2,1H3,(H,16,17,19)/t8-/m0/s1
InChIKeyNFCMVAWMGGNPGR-QMMMGPOBSA-N
MW337.32 g/mol
LogP2.55
Rot. Bonds3

About 2,2,2-trifluoroethyl (2S)-2-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate

2,2,2-trifluoroethyl (2S)-2-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 95242825) has the molecular formula C12H14F3N3O3S and a molecular weight of 337.32 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl (2S)-2-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl (2S)-2-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
PubChem CID95242825
Molecular FormulaC12H14F3N3O3S
Molecular Weight337.32 g/mol
Exact Mass337.07
IUPAC Name2,2,2-trifluoroethyl (2S)-2-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCc1csc(NC(=O)[C@@H]2CCCN2C(=O)OCC(F)(F)F)n1
InChIInChI=1S/C12H14F3N3O3S/c1-7-5-22-10(16-7)17-9(19)8-3-2-4-18(8)11(20)21-6-12(13,14)15/h5,8H,2-4,6H2,1H3,(H,16,17,19)/t8-/m0/s1
InChIKeyNFCMVAWMGGNPGR-QMMMGPOBSA-N
XLogP2.55
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.32
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,2,2-trifluoroethyl (2S)-2-(propan-2-ylcarbamoyl)pyrrolidine-1-carboxylate
CID 95244930
N-(4-methyl-1,3-thiazol-2-yl)-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 47717847
(2S)-1-(adamantane-1-carbonyl)-N-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 41271496
2,2,2-trifluoroethyl (2S)-2-(2,2-dimethylpropylcarbamoyl)pyrrolidine-1-carboxylate
CID 95243271
benzyl (2R)-2-[(4-tert-butyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 24739662
pyridin-3-ylmethyl 2-[(4-tert-butyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 91160964
benzyl 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 76582831
ethyl 1-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]piperidine-2-carboxylate
CID 78915205
benzyl 2-[[4-[4-(ethylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 76582822
ethyl 2-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 43926612
tert-butyl 3-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]piperidine-1-carboxylate
CID 47016276
(4-fluorophenyl)methyl 2-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 74316688

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl (2S)-2-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl (2S)-2-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate (CID 95242825) is 2,2,2-trifluoroethyl (2S)-2-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl (2S)-2-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl (2S)-2-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate is Cc1csc(NC(=O)[C@@H]2CCCN2C(=O)OCC(F)(F)F)n1.
What is the InChIKey of 2,2,2-trifluoroethyl (2S)-2-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is NFCMVAWMGGNPGR-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H14F3N3O3S/c1-7-5-22-10(16-7)17-9(19)8-3-2-4-18(8)11(20)21-6-12(13,14)15/h5,8H,2-4,6H2,1H3,(H,16,17,19)/t8-/m0/s1.
What are the key properties of 2,2,2-trifluoroethyl (2S)-2-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate?
2,2,2-trifluoroethyl (2S)-2-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 337.32 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl (2S)-2-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 95242825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).