(3S,4S)-1-[1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C12H14F3N3O3S — CID 120954606

IUPAC(3S,4S)-1-[1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(C(=O)Nc1nccs1)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C12H14F3N3O3S/c1-6(9(19)17-11-16-2-3-22-11)18-4-7(10(20)21)8(5-18)12(13,14)15/h2-3,6-8H,4-5H2,1H3,(H,20,21)(H,16,17,19)/t6?,7-,8-/m1/s1
InChIKeyOUMVJYPFDDEXEI-SPDVFEMOSA-N
MW337.32 g/mol
LogP1.66
Rot. Bonds4

About (3S,4S)-1-[1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120954606) has the molecular formula C12H14F3N3O3S and a molecular weight of 337.32 g/mol. Its IUPAC name is (3S,4S)-1-[1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120954606
Molecular FormulaC12H14F3N3O3S
Molecular Weight337.32 g/mol
Exact Mass337.07
IUPAC Name(3S,4S)-1-[1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(C(=O)Nc1nccs1)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C12H14F3N3O3S/c1-6(9(19)17-11-16-2-3-22-11)18-4-7(10(20)21)8(5-18)12(13,14)15/h2-3,6-8H,4-5H2,1H3,(H,20,21)(H,16,17,19)/t6?,7-,8-/m1/s1
InChIKeyOUMVJYPFDDEXEI-SPDVFEMOSA-N
XLogP1.66
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.32
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120954606) is (3S,4S)-1-[1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CC(C(=O)Nc1nccs1)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1.
What is the InChIKey of (3S,4S)-1-[1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is OUMVJYPFDDEXEI-SPDVFEMOSA-N. The full InChI is InChI=1S/C12H14F3N3O3S/c1-6(9(19)17-11-16-2-3-22-11)18-4-7(10(20)21)8(5-18)12(13,14)15/h2-3,6-8H,4-5H2,1H3,(H,20,21)(H,16,17,19)/t6?,7-,8-/m1/s1.
What are the key properties of (3S,4S)-1-[1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 337.32 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120954606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).