(3S)-1-acetyl-N-[(3-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidine-3-carboxamide

C16H21FN2O4 — CID 129345621

IUPAC(3S)-1-acetyl-N-[(3-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidine-3-carboxamide
SMILESCOc1cc(F)cc(CNC(=O)[C@]2(O)CCCN(C(C)=O)C2)c1
InChIInChI=1S/C16H21FN2O4/c1-11(20)19-5-3-4-16(22,10-19)15(21)18-9-12-6-13(17)8-14(7-12)23-2/h6-8,22H,3-5,9-10H2,1-2H3,(H,18,21)/t16-/m0/s1
InChIKeyFRUJYUWFOZXENU-INIZCTEOSA-N
MW324.35 g/mol
LogP0.82
Rot. Bonds4

About (3S)-1-acetyl-N-[(3-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidine-3-carboxamide

(3S)-1-acetyl-N-[(3-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidine-3-carboxamide (PubChem CID 129345621) has the molecular formula C16H21FN2O4 and a molecular weight of 324.35 g/mol. Its IUPAC name is (3S)-1-acetyl-N-[(3-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-acetyl-N-[(3-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidine-3-carboxamide
PubChem CID129345621
Molecular FormulaC16H21FN2O4
Molecular Weight324.35 g/mol
Exact Mass324.15
IUPAC Name(3S)-1-acetyl-N-[(3-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidine-3-carboxamide
SMILESCOc1cc(F)cc(CNC(=O)[C@]2(O)CCCN(C(C)=O)C2)c1
InChIInChI=1S/C16H21FN2O4/c1-11(20)19-5-3-4-16(22,10-19)15(21)18-9-12-6-13(17)8-14(7-12)23-2/h6-8,22H,3-5,9-10H2,1-2H3,(H,18,21)/t16-/m0/s1
InChIKeyFRUJYUWFOZXENU-INIZCTEOSA-N
XLogP0.82
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.35
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-acetyl-N-[(3-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidine-3-carboxamide?
The IUPAC name of (3S)-1-acetyl-N-[(3-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidine-3-carboxamide (CID 129345621) is (3S)-1-acetyl-N-[(3-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-acetyl-N-[(3-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidine-3-carboxamide?
The canonical SMILES for (3S)-1-acetyl-N-[(3-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidine-3-carboxamide is COc1cc(F)cc(CNC(=O)[C@]2(O)CCCN(C(C)=O)C2)c1.
What is the InChIKey of (3S)-1-acetyl-N-[(3-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidine-3-carboxamide?
The InChIKey is FRUJYUWFOZXENU-INIZCTEOSA-N. The full InChI is InChI=1S/C16H21FN2O4/c1-11(20)19-5-3-4-16(22,10-19)15(21)18-9-12-6-13(17)8-14(7-12)23-2/h6-8,22H,3-5,9-10H2,1-2H3,(H,18,21)/t16-/m0/s1.
What are the key properties of (3S)-1-acetyl-N-[(3-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidine-3-carboxamide?
(3S)-1-acetyl-N-[(3-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidine-3-carboxamide has a molecular weight of 324.35 g/mol, XLogP of 0.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-acetyl-N-[(3-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidine-3-carboxamide is sourced from PubChem (CID 129345621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).