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

C13H16F3N3O3S — CID 122004254

IUPAC(3S,4S)-1-[(5-ethyl-1,3-thiazol-2-yl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCc1cnc(CNC(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)s1
InChIInChI=1S/C13H16F3N3O3S/c1-2-7-3-17-10(23-7)4-18-12(22)19-5-8(11(20)21)9(6-19)13(14,15)16/h3,8-9H,2,4-6H2,1H3,(H,18,22)(H,20,21)/t8-,9-/m1/s1
InChIKeyJNONHJPNFPBPQO-RKDXNWHRSA-N
MW351.35 g/mol
LogP2.11
Rot. Bonds4

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

(3S,4S)-1-[(5-ethyl-1,3-thiazol-2-yl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122004254) has the molecular formula C13H16F3N3O3S and a molecular weight of 351.35 g/mol. Its IUPAC name is (3S,4S)-1-[(5-ethyl-1,3-thiazol-2-yl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[(5-ethyl-1,3-thiazol-2-yl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122004254
Molecular FormulaC13H16F3N3O3S
Molecular Weight351.35 g/mol
Exact Mass351.09
IUPAC Name(3S,4S)-1-[(5-ethyl-1,3-thiazol-2-yl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCc1cnc(CNC(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)s1
InChIInChI=1S/C13H16F3N3O3S/c1-2-7-3-17-10(23-7)4-18-12(22)19-5-8(11(20)21)9(6-19)13(14,15)16/h3,8-9H,2,4-6H2,1H3,(H,18,22)(H,20,21)/t8-,9-/m1/s1
InChIKeyJNONHJPNFPBPQO-RKDXNWHRSA-N
XLogP2.11
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.35
LogP ≤ 52.11
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-ethyl-1,3-thiazol-2-yl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[(5-ethyl-1,3-thiazol-2-yl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122004254) is (3S,4S)-1-[(5-ethyl-1,3-thiazol-2-yl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[(5-ethyl-1,3-thiazol-2-yl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[(5-ethyl-1,3-thiazol-2-yl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CCc1cnc(CNC(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)s1.
What is the InChIKey of (3S,4S)-1-[(5-ethyl-1,3-thiazol-2-yl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is JNONHJPNFPBPQO-RKDXNWHRSA-N. The full InChI is InChI=1S/C13H16F3N3O3S/c1-2-7-3-17-10(23-7)4-18-12(22)19-5-8(11(20)21)9(6-19)13(14,15)16/h3,8-9H,2,4-6H2,1H3,(H,18,22)(H,20,21)/t8-,9-/m1/s1.
What are the key properties of (3S,4S)-1-[(5-ethyl-1,3-thiazol-2-yl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[(5-ethyl-1,3-thiazol-2-yl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 351.35 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(5-ethyl-1,3-thiazol-2-yl)methylcarbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122004254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).