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

C11H12F3N3O3S — CID 122074090

IUPAC(3S,4S)-1-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1cnc(NC(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)s1
InChIInChI=1S/C11H12F3N3O3S/c1-5-2-15-9(21-5)16-10(20)17-3-6(8(18)19)7(4-17)11(12,13)14/h2,6-7H,3-4H2,1H3,(H,18,19)(H,15,16,20)/t6-,7-/m1/s1
InChIKeyVZCWAMGPBDALOR-RNFRBKRXSA-N
MW323.30 g/mol
LogP2.18
Rot. Bonds2

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

(3S,4S)-1-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122074090) has the molecular formula C11H12F3N3O3S and a molecular weight of 323.30 g/mol. Its IUPAC name is (3S,4S)-1-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122074090
Molecular FormulaC11H12F3N3O3S
Molecular Weight323.30 g/mol
Exact Mass323.06
IUPAC Name(3S,4S)-1-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1cnc(NC(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)s1
InChIInChI=1S/C11H12F3N3O3S/c1-5-2-15-9(21-5)16-10(20)17-3-6(8(18)19)7(4-17)11(12,13)14/h2,6-7H,3-4H2,1H3,(H,18,19)(H,15,16,20)/t6-,7-/m1/s1
InChIKeyVZCWAMGPBDALOR-RNFRBKRXSA-N
XLogP2.18
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.30
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122074090) is (3S,4S)-1-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is Cc1cnc(NC(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)s1.
What is the InChIKey of (3S,4S)-1-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is VZCWAMGPBDALOR-RNFRBKRXSA-N. The full InChI is InChI=1S/C11H12F3N3O3S/c1-5-2-15-9(21-5)16-10(20)17-3-6(8(18)19)7(4-17)11(12,13)14/h2,6-7H,3-4H2,1H3,(H,18,19)(H,15,16,20)/t6-,7-/m1/s1.
What are the key properties of (3S,4S)-1-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 323.30 g/mol, XLogP of 2.18, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122074090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).