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

C20H29ClN2O3 — CID 154903276

IUPACN-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-phenylpiperidine-4-carboxamide;hydrochloride
SMILESCOC[C@@H]1[C@H](NC(=O)C2(c3ccccc3)CCNCC2)[C@@H]2CCO[C@H]12.Cl
InChIInChI=1S/C20H28N2O3.ClH/c1-24-13-16-17(15-7-12-25-18(15)16)22-19(23)20(8-10-21-11-9-20)14-5-3-2-4-6-14;/h2-6,15-18,21H,7-13H2,1H3,(H,22,23);1H/t15-,16+,17+,18-;/m0./s1
InChIKeyUYWNLJDQXVFWDM-VWTOLEPZSA-N
MW380.92 g/mol
LogP1.90
Rot. Bonds5

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

N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-phenylpiperidine-4-carboxamide;hydrochloride (PubChem CID 154903276) has the molecular formula C20H29ClN2O3 and a molecular weight of 380.92 g/mol. Its IUPAC name is N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-phenylpiperidine-4-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-phenylpiperidine-4-carboxamide;hydrochloride
PubChem CID154903276
Molecular FormulaC20H29ClN2O3
Molecular Weight380.92 g/mol
Exact Mass380.19
IUPAC NameN-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-phenylpiperidine-4-carboxamide;hydrochloride
SMILESCOC[C@@H]1[C@H](NC(=O)C2(c3ccccc3)CCNCC2)[C@@H]2CCO[C@H]12.Cl
InChIInChI=1S/C20H28N2O3.ClH/c1-24-13-16-17(15-7-12-25-18(15)16)22-19(23)20(8-10-21-11-9-20)14-5-3-2-4-6-14;/h2-6,15-18,21H,7-13H2,1H3,(H,22,23);1H/t15-,16+,17+,18-;/m0./s1
InChIKeyUYWNLJDQXVFWDM-VWTOLEPZSA-N
XLogP1.90
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.92
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-1-methyl-4-phenylpiperidine-4-carboxamide
CID 91794587
N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-1-(4-methoxyphenyl)cyclopropane-1-carboxamide
CID 91761629
N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 91842908
4-(3-hydroxy-3-methylbutyl)-N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]benzamide
CID 91775495
N-[(1S,5S,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
CID 91767534
N-[(1R,5R,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-propan-2-ylbenzamide
CID 133267195
N-[(1R,5R,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-oxo-1,2-oxazole-5-carboxamide
CID 133266446
5-ethyl-N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]thiophene-2-carboxamide
CID 91759619
N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-5-propan-2-ylthiophene-3-carboxamide
CID 91768372
N-(2-ethylcyclopropyl)-4-phenylpiperidine-4-carboxamide
CID 103796857
2-chloro-N-[(1R,5R,6R,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-5-(trifluoromethyl)benzamide
CID 133268206
2-[(3,5-dimethylphenyl)methylsulfanyl]-N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]acetamide
CID 91792169

Frequently Asked Questions

What is the IUPAC name of N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-phenylpiperidine-4-carboxamide;hydrochloride?
The IUPAC name of N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-phenylpiperidine-4-carboxamide;hydrochloride (CID 154903276) is N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-phenylpiperidine-4-carboxamide;hydrochloride.
What is the SMILES notation for N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-phenylpiperidine-4-carboxamide;hydrochloride?
The canonical SMILES for N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-phenylpiperidine-4-carboxamide;hydrochloride is COC[C@@H]1[C@H](NC(=O)C2(c3ccccc3)CCNCC2)[C@@H]2CCO[C@H]12.Cl.
What is the InChIKey of N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-phenylpiperidine-4-carboxamide;hydrochloride?
The InChIKey is UYWNLJDQXVFWDM-VWTOLEPZSA-N. The full InChI is InChI=1S/C20H28N2O3.ClH/c1-24-13-16-17(15-7-12-25-18(15)16)22-19(23)20(8-10-21-11-9-20)14-5-3-2-4-6-14;/h2-6,15-18,21H,7-13H2,1H3,(H,22,23);1H/t15-,16+,17+,18-;/m0./s1.
What are the key properties of N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-phenylpiperidine-4-carboxamide;hydrochloride?
N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-phenylpiperidine-4-carboxamide;hydrochloride has a molecular weight of 380.92 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 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]-4-phenylpiperidine-4-carboxamide;hydrochloride is sourced from PubChem (CID 154903276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).