(3R,4S)-3-[(3-fluorophenyl)methyl]-4-hydroxy-1-(1,3-thiazol-2-yl)piperidine-3-carboxylic acid;formic acid

C17H19FN2O5S — CID 171707885

IUPAC(3R,4S)-3-[(3-fluorophenyl)methyl]-4-hydroxy-1-(1,3-thiazol-2-yl)piperidine-3-carboxylic acid;formic acid
SMILESO=C(O)[C@]1(Cc2cccc(F)c2)CN(c2nccs2)CC[C@@H]1O.O=CO
InChIInChI=1S/C16H17FN2O3S.CH2O2/c17-12-3-1-2-11(8-12)9-16(14(21)22)10-19(6-4-13(16)20)15-18-5-7-23-15;2-1-3/h1-3,5,7-8,13,20H,4,6,9-10H2,(H,21,22);1H,(H,2,3)/t13-,16+;/m0./s1
InChIKeyGMPJSMONMLOCBN-MELYUZJYSA-N
MW382.41 g/mol
LogP1.87
Rot. Bonds4

About (3R,4S)-3-[(3-fluorophenyl)methyl]-4-hydroxy-1-(1,3-thiazol-2-yl)piperidine-3-carboxylic acid;formic acid

(3R,4S)-3-[(3-fluorophenyl)methyl]-4-hydroxy-1-(1,3-thiazol-2-yl)piperidine-3-carboxylic acid;formic acid (PubChem CID 171707885) has the molecular formula C17H19FN2O5S and a molecular weight of 382.41 g/mol. Its IUPAC name is (3R,4S)-3-[(3-fluorophenyl)methyl]-4-hydroxy-1-(1,3-thiazol-2-yl)piperidine-3-carboxylic acid;formic acid.

Molecular Properties

Compound Name(3R,4S)-3-[(3-fluorophenyl)methyl]-4-hydroxy-1-(1,3-thiazol-2-yl)piperidine-3-carboxylic acid;formic acid
PubChem CID171707885
Molecular FormulaC17H19FN2O5S
Molecular Weight382.41 g/mol
Exact Mass382.10
IUPAC Name(3R,4S)-3-[(3-fluorophenyl)methyl]-4-hydroxy-1-(1,3-thiazol-2-yl)piperidine-3-carboxylic acid;formic acid
SMILESO=C(O)[C@]1(Cc2cccc(F)c2)CN(c2nccs2)CC[C@@H]1O.O=CO
InChIInChI=1S/C16H17FN2O3S.CH2O2/c17-12-3-1-2-11(8-12)9-16(14(21)22)10-19(6-4-13(16)20)15-18-5-7-23-15;2-1-3/h1-3,5,7-8,13,20H,4,6,9-10H2,(H,21,22);1H,(H,2,3)/t13-,16+;/m0./s1
InChIKeyGMPJSMONMLOCBN-MELYUZJYSA-N
XLogP1.87
TPSA110.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-[(3-fluorophenyl)methyl]-4-hydroxy-1-(1,3-thiazol-2-yl)piperidine-3-carboxylic acid;formic acid?
The IUPAC name of (3R,4S)-3-[(3-fluorophenyl)methyl]-4-hydroxy-1-(1,3-thiazol-2-yl)piperidine-3-carboxylic acid;formic acid (CID 171707885) is (3R,4S)-3-[(3-fluorophenyl)methyl]-4-hydroxy-1-(1,3-thiazol-2-yl)piperidine-3-carboxylic acid;formic acid.
What is the SMILES notation for (3R,4S)-3-[(3-fluorophenyl)methyl]-4-hydroxy-1-(1,3-thiazol-2-yl)piperidine-3-carboxylic acid;formic acid?
The canonical SMILES for (3R,4S)-3-[(3-fluorophenyl)methyl]-4-hydroxy-1-(1,3-thiazol-2-yl)piperidine-3-carboxylic acid;formic acid is O=C(O)[C@]1(Cc2cccc(F)c2)CN(c2nccs2)CC[C@@H]1O.O=CO.
What is the InChIKey of (3R,4S)-3-[(3-fluorophenyl)methyl]-4-hydroxy-1-(1,3-thiazol-2-yl)piperidine-3-carboxylic acid;formic acid?
The InChIKey is GMPJSMONMLOCBN-MELYUZJYSA-N. The full InChI is InChI=1S/C16H17FN2O3S.CH2O2/c17-12-3-1-2-11(8-12)9-16(14(21)22)10-19(6-4-13(16)20)15-18-5-7-23-15;2-1-3/h1-3,5,7-8,13,20H,4,6,9-10H2,(H,21,22);1H,(H,2,3)/t13-,16+;/m0./s1.
What are the key properties of (3R,4S)-3-[(3-fluorophenyl)methyl]-4-hydroxy-1-(1,3-thiazol-2-yl)piperidine-3-carboxylic acid;formic acid?
(3R,4S)-3-[(3-fluorophenyl)methyl]-4-hydroxy-1-(1,3-thiazol-2-yl)piperidine-3-carboxylic acid;formic acid has a molecular weight of 382.41 g/mol, XLogP of 1.87, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-[(3-fluorophenyl)methyl]-4-hydroxy-1-(1,3-thiazol-2-yl)piperidine-3-carboxylic acid;formic acid is sourced from PubChem (CID 171707885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).