1-[(2R)-3-(4-fluorophenyl)sulfanyl-2-hydroxypropyl]piperidin-1-ium-4-carboxamide

C15H22FN2O2S+ — CID 6926918

IUPAC1-[(2R)-3-(4-fluorophenyl)sulfanyl-2-hydroxypropyl]piperidin-1-ium-4-carboxamide
SMILESNC(=O)C1CC[NH+](C[C@@H](O)CSc2ccc(F)cc2)CC1
InChIInChI=1S/C15H21FN2O2S/c16-12-1-3-14(4-2-12)21-10-13(19)9-18-7-5-11(6-8-18)15(17)20/h1-4,11,13,19H,5-10H2,(H2,17,20)/p+1/t13-/m1/s1
InChIKeyYJKCYBDVRKQPRD-CYBMUJFWSA-O
MW313.42 g/mol
LogP0.06
Rot. Bonds6

About 1-[(2R)-3-(4-fluorophenyl)sulfanyl-2-hydroxypropyl]piperidin-1-ium-4-carboxamide

1-[(2R)-3-(4-fluorophenyl)sulfanyl-2-hydroxypropyl]piperidin-1-ium-4-carboxamide (PubChem CID 6926918) has the molecular formula C15H22FN2O2S+ and a molecular weight of 313.42 g/mol. Its IUPAC name is 1-[(2R)-3-(4-fluorophenyl)sulfanyl-2-hydroxypropyl]piperidin-1-ium-4-carboxamide.

Molecular Properties

Compound Name1-[(2R)-3-(4-fluorophenyl)sulfanyl-2-hydroxypropyl]piperidin-1-ium-4-carboxamide
PubChem CID6926918
Molecular FormulaC15H22FN2O2S+
Molecular Weight313.42 g/mol
Exact Mass313.14
IUPAC Name1-[(2R)-3-(4-fluorophenyl)sulfanyl-2-hydroxypropyl]piperidin-1-ium-4-carboxamide
SMILESNC(=O)C1CC[NH+](C[C@@H](O)CSc2ccc(F)cc2)CC1
InChIInChI=1S/C15H21FN2O2S/c16-12-1-3-14(4-2-12)21-10-13(19)9-18-7-5-11(6-8-18)15(17)20/h1-4,11,13,19H,5-10H2,(H2,17,20)/p+1/t13-/m1/s1
InChIKeyYJKCYBDVRKQPRD-CYBMUJFWSA-O
XLogP0.06
TPSA67.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 50.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-3-(4-fluorophenyl)sulfanyl-2-hydroxypropyl]piperidin-1-ium-4-carboxamide?
The IUPAC name of 1-[(2R)-3-(4-fluorophenyl)sulfanyl-2-hydroxypropyl]piperidin-1-ium-4-carboxamide (CID 6926918) is 1-[(2R)-3-(4-fluorophenyl)sulfanyl-2-hydroxypropyl]piperidin-1-ium-4-carboxamide.
What is the SMILES notation for 1-[(2R)-3-(4-fluorophenyl)sulfanyl-2-hydroxypropyl]piperidin-1-ium-4-carboxamide?
The canonical SMILES for 1-[(2R)-3-(4-fluorophenyl)sulfanyl-2-hydroxypropyl]piperidin-1-ium-4-carboxamide is NC(=O)C1CC[NH+](C[C@@H](O)CSc2ccc(F)cc2)CC1.
What is the InChIKey of 1-[(2R)-3-(4-fluorophenyl)sulfanyl-2-hydroxypropyl]piperidin-1-ium-4-carboxamide?
The InChIKey is YJKCYBDVRKQPRD-CYBMUJFWSA-O. The full InChI is InChI=1S/C15H21FN2O2S/c16-12-1-3-14(4-2-12)21-10-13(19)9-18-7-5-11(6-8-18)15(17)20/h1-4,11,13,19H,5-10H2,(H2,17,20)/p+1/t13-/m1/s1.
What are the key properties of 1-[(2R)-3-(4-fluorophenyl)sulfanyl-2-hydroxypropyl]piperidin-1-ium-4-carboxamide?
1-[(2R)-3-(4-fluorophenyl)sulfanyl-2-hydroxypropyl]piperidin-1-ium-4-carboxamide has a molecular weight of 313.42 g/mol, XLogP of 0.06, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-3-(4-fluorophenyl)sulfanyl-2-hydroxypropyl]piperidin-1-ium-4-carboxamide is sourced from PubChem (CID 6926918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).