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

C13H16F3N3O3S — CID 122014744

IUPAC(3S,4S)-1-[3-(1,3-thiazol-2-yl)propylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)NCCCc2nccs2)C[C@H]1C(F)(F)F
InChIInChI=1S/C13H16F3N3O3S/c14-13(15,16)9-7-19(6-8(9)11(20)21)12(22)18-3-1-2-10-17-4-5-23-10/h4-5,8-9H,1-3,6-7H2,(H,18,22)(H,20,21)/t8-,9-/m1/s1
InChIKeyDPDUUWJWUNSLKX-RKDXNWHRSA-N
MW351.35 g/mol
LogP1.98
Rot. Bonds5

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

(3S,4S)-1-[3-(1,3-thiazol-2-yl)propylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122014744) has the molecular formula C13H16F3N3O3S and a molecular weight of 351.35 g/mol. Its IUPAC name is (3S,4S)-1-[3-(1,3-thiazol-2-yl)propylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[3-(1,3-thiazol-2-yl)propylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122014744
Molecular FormulaC13H16F3N3O3S
Molecular Weight351.35 g/mol
Exact Mass351.09
IUPAC Name(3S,4S)-1-[3-(1,3-thiazol-2-yl)propylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)NCCCc2nccs2)C[C@H]1C(F)(F)F
InChIInChI=1S/C13H16F3N3O3S/c14-13(15,16)9-7-19(6-8(9)11(20)21)12(22)18-3-1-2-10-17-4-5-23-10/h4-5,8-9H,1-3,6-7H2,(H,18,22)(H,20,21)/t8-,9-/m1/s1
InChIKeyDPDUUWJWUNSLKX-RKDXNWHRSA-N
XLogP1.98
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.35
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[3-(1,3-thiazol-2-yl)propylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[3-(1,3-thiazol-2-yl)propylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122014744) is (3S,4S)-1-[3-(1,3-thiazol-2-yl)propylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[3-(1,3-thiazol-2-yl)propylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[3-(1,3-thiazol-2-yl)propylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)NCCCc2nccs2)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-[3-(1,3-thiazol-2-yl)propylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is DPDUUWJWUNSLKX-RKDXNWHRSA-N. The full InChI is InChI=1S/C13H16F3N3O3S/c14-13(15,16)9-7-19(6-8(9)11(20)21)12(22)18-3-1-2-10-17-4-5-23-10/h4-5,8-9H,1-3,6-7H2,(H,18,22)(H,20,21)/t8-,9-/m1/s1.
What are the key properties of (3S,4S)-1-[3-(1,3-thiazol-2-yl)propylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[3-(1,3-thiazol-2-yl)propylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 351.35 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[3-(1,3-thiazol-2-yl)propylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122014744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).