N-[[(2S)-1-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]piperidin-2-yl]methyl]benzamide

C20H26N2O3 — CID 124742100

IUPACN-[[(2S)-1-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]piperidin-2-yl]methyl]benzamide
SMILESO=C(NC[C@@H]1CCCCN1C(=O)[C@H]1C[C@H]2CC[C@H]1O2)c1ccccc1
InChIInChI=1S/C20H26N2O3/c23-19(14-6-2-1-3-7-14)21-13-15-8-4-5-11-22(15)20(24)17-12-16-9-10-18(17)25-16/h1-3,6-7,15-18H,4-5,8-13H2,(H,21,23)/t15-,16+,17-,18+/m0/s1
InChIKeyXENLFIMKBUDVFK-XWTMOSNGSA-N
MW342.44 g/mol
LogP2.37
Rot. Bonds4

About N-[[(2S)-1-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]piperidin-2-yl]methyl]benzamide

N-[[(2S)-1-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]piperidin-2-yl]methyl]benzamide (PubChem CID 124742100) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is N-[[(2S)-1-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]piperidin-2-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[[(2S)-1-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]piperidin-2-yl]methyl]benzamide
PubChem CID124742100
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC NameN-[[(2S)-1-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]piperidin-2-yl]methyl]benzamide
SMILESO=C(NC[C@@H]1CCCCN1C(=O)[C@H]1C[C@H]2CC[C@H]1O2)c1ccccc1
InChIInChI=1S/C20H26N2O3/c23-19(14-6-2-1-3-7-14)21-13-15-8-4-5-11-22(15)20(24)17-12-16-9-10-18(17)25-16/h1-3,6-7,15-18H,4-5,8-13H2,(H,21,23)/t15-,16+,17-,18+/m0/s1
InChIKeyXENLFIMKBUDVFK-XWTMOSNGSA-N
XLogP2.37
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2S)-1-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]pyrrolidin-2-yl]-1-phenylethanone
CID 129424810
N-[[1-[(2S,5R)-5-(aminomethyl)oxolane-2-carbonyl]piperidin-2-yl]methyl]benzamide
CID 120791374
N-[[1-(3-aminocyclopentanecarbonyl)piperidin-2-yl]methyl]benzamide
CID 119766246
5-[2-(benzamidomethyl)piperidine-1-carbonyl]pyrazine-2-carboxylic acid
CID 120690266
(2S)-1-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]piperidine-2-carboxylic acid
CID 100640350
N-[[1-(4-aminobutanoyl)piperidin-2-yl]methyl]benzamide;hydrochloride
CID 119313514
N-[[1-(3-amino-3-phenylpropanoyl)piperidin-2-yl]methyl]benzamide;hydrochloride
CID 119951018
N-[[1-(cyclopropylmethyl)pyrrolidin-2-yl]methyl]benzamide
CID 54152625
(1S,2R,4R)-N-benzyl-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 124504672
[1-(4-phenylcyclohexanecarbonyl)piperidin-2-yl]methylurea
CID 102602951
2-(2-benzylpiperidine-1-carbonyl)cyclopropane-1-carboxylic acid
CID 119183550
(2R)-N-(2-benzamidoethyl)-1-(furan-2-carbonyl)pyrrolidine-2-carboxamide
CID 42879455

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-1-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]piperidin-2-yl]methyl]benzamide?
The IUPAC name of N-[[(2S)-1-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]piperidin-2-yl]methyl]benzamide (CID 124742100) is N-[[(2S)-1-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]piperidin-2-yl]methyl]benzamide.
What is the SMILES notation for N-[[(2S)-1-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]piperidin-2-yl]methyl]benzamide?
The canonical SMILES for N-[[(2S)-1-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]piperidin-2-yl]methyl]benzamide is O=C(NC[C@@H]1CCCCN1C(=O)[C@H]1C[C@H]2CC[C@H]1O2)c1ccccc1.
What is the InChIKey of N-[[(2S)-1-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]piperidin-2-yl]methyl]benzamide?
The InChIKey is XENLFIMKBUDVFK-XWTMOSNGSA-N. The full InChI is InChI=1S/C20H26N2O3/c23-19(14-6-2-1-3-7-14)21-13-15-8-4-5-11-22(15)20(24)17-12-16-9-10-18(17)25-16/h1-3,6-7,15-18H,4-5,8-13H2,(H,21,23)/t15-,16+,17-,18+/m0/s1.
What are the key properties of N-[[(2S)-1-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]piperidin-2-yl]methyl]benzamide?
N-[[(2S)-1-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]piperidin-2-yl]methyl]benzamide has a molecular weight of 342.44 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-1-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptane-2-carbonyl]piperidin-2-yl]methyl]benzamide is sourced from PubChem (CID 124742100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).