(2S)-N-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-1-propan-2-ylpiperidine-2-carboxamide

C16H28N2O2 — CID 98847708

IUPAC(2S)-N-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-1-propan-2-ylpiperidine-2-carboxamide
SMILESCC(C)N1CCCC[C@H]1C(=O)NC[C@@H]1C[C@H]2CC[C@H]1O2
InChIInChI=1S/C16H28N2O2/c1-11(2)18-8-4-3-5-14(18)16(19)17-10-12-9-13-6-7-15(12)20-13/h11-15H,3-10H2,1-2H3,(H,17,19)/t12-,13+,14-,15+/m0/s1
InChIKeyPIXQMMANEMPAMB-LJISPDSOSA-N
MW280.41 g/mol
LogP1.93
Rot. Bonds4

About (2S)-N-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-1-propan-2-ylpiperidine-2-carboxamide

(2S)-N-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-1-propan-2-ylpiperidine-2-carboxamide (PubChem CID 98847708) has the molecular formula C16H28N2O2 and a molecular weight of 280.41 g/mol. Its IUPAC name is (2S)-N-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-1-propan-2-ylpiperidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-1-propan-2-ylpiperidine-2-carboxamide
PubChem CID98847708
Molecular FormulaC16H28N2O2
Molecular Weight280.41 g/mol
Exact Mass280.22
IUPAC Name(2S)-N-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-1-propan-2-ylpiperidine-2-carboxamide
SMILESCC(C)N1CCCC[C@H]1C(=O)NC[C@@H]1C[C@H]2CC[C@H]1O2
InChIInChI=1S/C16H28N2O2/c1-11(2)18-8-4-3-5-14(18)16(19)17-10-12-9-13-6-7-15(12)20-13/h11-15H,3-10H2,1-2H3,(H,17,19)/t12-,13+,14-,15+/m0/s1
InChIKeyPIXQMMANEMPAMB-LJISPDSOSA-N
XLogP1.93
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(7-oxabicyclo[2.2.1]heptan-2-ylmethylamino)-1-pyrrolidin-1-ylpropan-1-one
CID 113235526
2-chloro-N-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)propanamide
CID 130164935
2-bromo-2-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)propanamide
CID 130505200
N-methyl-1-propan-2-ylpyrrolidine-2-carboxamide
CID 21355300
N-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-propan-2-ylpiperidine-2-carboxamide
CID 111479151
ethane;1-propan-2-ylpiperidine-2-carboxylic acid
CID 144742898
3-bromo-N-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)prop-2-ynamide
CID 130618601
2-amino-4-methoxy-N-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)butanamide
CID 114267337
3,3-dimethyl-5-(7-oxabicyclo[2.2.1]heptan-2-ylmethylamino)-5-oxopentanoic acid
CID 113235529
1-ethyl-N-[(2-propan-2-yloxolan-3-yl)methyl]piperidine-2-carboxamide
CID 71977590
N-[(2S)-2-hydroxypropyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 130839863
(1R,2R,4R)-N-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 129435254

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-1-propan-2-ylpiperidine-2-carboxamide?
The IUPAC name of (2S)-N-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-1-propan-2-ylpiperidine-2-carboxamide (CID 98847708) is (2S)-N-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-1-propan-2-ylpiperidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-1-propan-2-ylpiperidine-2-carboxamide?
The canonical SMILES for (2S)-N-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-1-propan-2-ylpiperidine-2-carboxamide is CC(C)N1CCCC[C@H]1C(=O)NC[C@@H]1C[C@H]2CC[C@H]1O2.
What is the InChIKey of (2S)-N-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-1-propan-2-ylpiperidine-2-carboxamide?
The InChIKey is PIXQMMANEMPAMB-LJISPDSOSA-N. The full InChI is InChI=1S/C16H28N2O2/c1-11(2)18-8-4-3-5-14(18)16(19)17-10-12-9-13-6-7-15(12)20-13/h11-15H,3-10H2,1-2H3,(H,17,19)/t12-,13+,14-,15+/m0/s1.
What are the key properties of (2S)-N-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-1-propan-2-ylpiperidine-2-carboxamide?
(2S)-N-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-1-propan-2-ylpiperidine-2-carboxamide has a molecular weight of 280.41 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-1-propan-2-ylpiperidine-2-carboxamide is sourced from PubChem (CID 98847708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).