(3R,6R)-1-[(2S)-2-(3,4-difluorophenoxy)propanoyl]-6-methylpiperidine-3-carboxamide

C16H20F2N2O3 — CID 98728668

IUPAC(3R,6R)-1-[(2S)-2-(3,4-difluorophenoxy)propanoyl]-6-methylpiperidine-3-carboxamide
SMILESC[C@H](Oc1ccc(F)c(F)c1)C(=O)N1C[C@H](C(N)=O)CC[C@H]1C
InChIInChI=1S/C16H20F2N2O3/c1-9-3-4-11(15(19)21)8-20(9)16(22)10(2)23-12-5-6-13(17)14(18)7-12/h5-7,9-11H,3-4,8H2,1-2H3,(H2,19,21)/t9-,10+,11-/m1/s1
InChIKeyMCEWYIPNUDIQHG-OUAUKWLOSA-N
MW326.34 g/mol
LogP1.84
Rot. Bonds4

About (3R,6R)-1-[(2S)-2-(3,4-difluorophenoxy)propanoyl]-6-methylpiperidine-3-carboxamide

(3R,6R)-1-[(2S)-2-(3,4-difluorophenoxy)propanoyl]-6-methylpiperidine-3-carboxamide (PubChem CID 98728668) has the molecular formula C16H20F2N2O3 and a molecular weight of 326.34 g/mol. Its IUPAC name is (3R,6R)-1-[(2S)-2-(3,4-difluorophenoxy)propanoyl]-6-methylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R,6R)-1-[(2S)-2-(3,4-difluorophenoxy)propanoyl]-6-methylpiperidine-3-carboxamide
PubChem CID98728668
Molecular FormulaC16H20F2N2O3
Molecular Weight326.34 g/mol
Exact Mass326.14
IUPAC Name(3R,6R)-1-[(2S)-2-(3,4-difluorophenoxy)propanoyl]-6-methylpiperidine-3-carboxamide
SMILESC[C@H](Oc1ccc(F)c(F)c1)C(=O)N1C[C@H](C(N)=O)CC[C@H]1C
InChIInChI=1S/C16H20F2N2O3/c1-9-3-4-11(15(19)21)8-20(9)16(22)10(2)23-12-5-6-13(17)14(18)7-12/h5-7,9-11H,3-4,8H2,1-2H3,(H2,19,21)/t9-,10+,11-/m1/s1
InChIKeyMCEWYIPNUDIQHG-OUAUKWLOSA-N
XLogP1.84
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.34
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,6R)-1-[(2S)-2-(3,4-difluorophenoxy)propanoyl]-6-methylpiperidine-3-carboxamide?
The IUPAC name of (3R,6R)-1-[(2S)-2-(3,4-difluorophenoxy)propanoyl]-6-methylpiperidine-3-carboxamide (CID 98728668) is (3R,6R)-1-[(2S)-2-(3,4-difluorophenoxy)propanoyl]-6-methylpiperidine-3-carboxamide.
What is the SMILES notation for (3R,6R)-1-[(2S)-2-(3,4-difluorophenoxy)propanoyl]-6-methylpiperidine-3-carboxamide?
The canonical SMILES for (3R,6R)-1-[(2S)-2-(3,4-difluorophenoxy)propanoyl]-6-methylpiperidine-3-carboxamide is C[C@H](Oc1ccc(F)c(F)c1)C(=O)N1C[C@H](C(N)=O)CC[C@H]1C.
What is the InChIKey of (3R,6R)-1-[(2S)-2-(3,4-difluorophenoxy)propanoyl]-6-methylpiperidine-3-carboxamide?
The InChIKey is MCEWYIPNUDIQHG-OUAUKWLOSA-N. The full InChI is InChI=1S/C16H20F2N2O3/c1-9-3-4-11(15(19)21)8-20(9)16(22)10(2)23-12-5-6-13(17)14(18)7-12/h5-7,9-11H,3-4,8H2,1-2H3,(H2,19,21)/t9-,10+,11-/m1/s1.
What are the key properties of (3R,6R)-1-[(2S)-2-(3,4-difluorophenoxy)propanoyl]-6-methylpiperidine-3-carboxamide?
(3R,6R)-1-[(2S)-2-(3,4-difluorophenoxy)propanoyl]-6-methylpiperidine-3-carboxamide has a molecular weight of 326.34 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-1-[(2S)-2-(3,4-difluorophenoxy)propanoyl]-6-methylpiperidine-3-carboxamide is sourced from PubChem (CID 98728668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).