N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-1-methyl-4-phenylpiperidine-4-carboxamide

C21H30N2O3 — CID 91794587

IUPACN-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-1-methyl-4-phenylpiperidine-4-carboxamide
SMILESCOC[C@@H]1[C@H](NC(=O)C2(c3ccccc3)CCN(C)CC2)[C@@H]2CCO[C@H]12
InChIInChI=1S/C21H30N2O3/c1-23-11-9-21(10-12-23,15-6-4-3-5-7-15)20(24)22-18-16-8-13-26-19(16)17(18)14-25-2/h3-7,16-19H,8-14H2,1-2H3,(H,22,24)/t16-,17+,18+,19-/m0/s1
InChIKeyNBGINTUWCZRXCX-MANSERQUSA-N
MW358.48 g/mol
LogP1.82
Rot. Bonds5

About N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-1-methyl-4-phenylpiperidine-4-carboxamide

N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-1-methyl-4-phenylpiperidine-4-carboxamide (PubChem CID 91794587) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-1-methyl-4-phenylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-1-methyl-4-phenylpiperidine-4-carboxamide
PubChem CID91794587
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC NameN-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-1-methyl-4-phenylpiperidine-4-carboxamide
SMILESCOC[C@@H]1[C@H](NC(=O)C2(c3ccccc3)CCN(C)CC2)[C@@H]2CCO[C@H]12
InChIInChI=1S/C21H30N2O3/c1-23-11-9-21(10-12-23,15-6-4-3-5-7-15)20(24)22-18-16-8-13-26-19(16)17(18)14-25-2/h3-7,16-19H,8-14H2,1-2H3,(H,22,24)/t16-,17+,18+,19-/m0/s1
InChIKeyNBGINTUWCZRXCX-MANSERQUSA-N
XLogP1.82
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-1-methyl-4-phenylpiperidine-4-carboxamide?
The IUPAC name of N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-1-methyl-4-phenylpiperidine-4-carboxamide (CID 91794587) is N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-1-methyl-4-phenylpiperidine-4-carboxamide.
What is the SMILES notation for N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-1-methyl-4-phenylpiperidine-4-carboxamide?
The canonical SMILES for N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-1-methyl-4-phenylpiperidine-4-carboxamide is COC[C@@H]1[C@H](NC(=O)C2(c3ccccc3)CCN(C)CC2)[C@@H]2CCO[C@H]12.
What is the InChIKey of N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-1-methyl-4-phenylpiperidine-4-carboxamide?
The InChIKey is NBGINTUWCZRXCX-MANSERQUSA-N. The full InChI is InChI=1S/C21H30N2O3/c1-23-11-9-21(10-12-23,15-6-4-3-5-7-15)20(24)22-18-16-8-13-26-19(16)17(18)14-25-2/h3-7,16-19H,8-14H2,1-2H3,(H,22,24)/t16-,17+,18+,19-/m0/s1.
What are the key properties of N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-1-methyl-4-phenylpiperidine-4-carboxamide?
N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-1-methyl-4-phenylpiperidine-4-carboxamide has a molecular weight of 358.48 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-1-methyl-4-phenylpiperidine-4-carboxamide is sourced from PubChem (CID 91794587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).