(1S,5R)-1-[(2R)-2-ethylpiperidine-1-carbonyl]-5,8,8-trimethyl-3-oxabicyclo[3.2.1]octan-2-one

C18H29NO3 — CID 11781784

IUPAC(1S,5R)-1-[(2R)-2-ethylpiperidine-1-carbonyl]-5,8,8-trimethyl-3-oxabicyclo[3.2.1]octan-2-one
SMILESCC[C@@H]1CCCCN1C(=O)[C@@]12CC[C@@](C)(COC1=O)C2(C)C
InChIInChI=1S/C18H29NO3/c1-5-13-8-6-7-11-19(13)14(20)18-10-9-17(4,16(18,2)3)12-22-15(18)21/h13H,5-12H2,1-4H3/t13-,17+,18+/m1/s1
InChIKeyMKQWQUITIIMMNF-BVGQSLNGSA-N
MW307.43 g/mol
LogP3.15
Rot. Bonds2

About (1S,5R)-1-[(2R)-2-ethylpiperidine-1-carbonyl]-5,8,8-trimethyl-3-oxabicyclo[3.2.1]octan-2-one

(1S,5R)-1-[(2R)-2-ethylpiperidine-1-carbonyl]-5,8,8-trimethyl-3-oxabicyclo[3.2.1]octan-2-one (PubChem CID 11781784) has the molecular formula C18H29NO3 and a molecular weight of 307.43 g/mol. Its IUPAC name is (1S,5R)-1-[(2R)-2-ethylpiperidine-1-carbonyl]-5,8,8-trimethyl-3-oxabicyclo[3.2.1]octan-2-one.

Molecular Properties

Compound Name(1S,5R)-1-[(2R)-2-ethylpiperidine-1-carbonyl]-5,8,8-trimethyl-3-oxabicyclo[3.2.1]octan-2-one
PubChem CID11781784
Molecular FormulaC18H29NO3
Molecular Weight307.43 g/mol
Exact Mass307.21
IUPAC Name(1S,5R)-1-[(2R)-2-ethylpiperidine-1-carbonyl]-5,8,8-trimethyl-3-oxabicyclo[3.2.1]octan-2-one
SMILESCC[C@@H]1CCCCN1C(=O)[C@@]12CC[C@@](C)(COC1=O)C2(C)C
InChIInChI=1S/C18H29NO3/c1-5-13-8-6-7-11-19(13)14(20)18-10-9-17(4,16(18,2)3)12-22-15(18)21/h13H,5-12H2,1-4H3/t13-,17+,18+/m1/s1
InChIKeyMKQWQUITIIMMNF-BVGQSLNGSA-N
XLogP3.15
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.43
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[1-(2-ethylpiperidine-1-carbonyl)cyclopropyl]-(2-ethylpiperidin-1-yl)methanone
CID 108980012
(3-aminooxolan-3-yl)-(2-ethylazepan-1-yl)methanone
CID 104689740
(1S,5R)-1-(3,6-dihydro-2H-pyridine-1-carbonyl)-5,8,8-trimethyl-3-oxabicyclo[3.2.1]octan-2-one
CID 10858788
(2-ethylpiperidin-1-yl)-(1-phenylcyclobutyl)methanone
CID 110487740
3-(2-ethylpiperidine-1-carbonyl)-3-methyl-4H-isochromen-1-one
CID 78791105
2-[1-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]cyclopentyl]acetic acid
CID 3655382
1-(2-ethylazepan-1-yl)ethanone
CID 115642380
1-[(2R)-2-ethylpiperidin-1-yl]propan-1-one
CID 40538705
(5S)-5-[3-[(2S)-2-ethylpiperidin-1-yl]-3-oxopropyl]-5-methylpyrrolidin-2-one
CID 26319382
(5R)-5-[3-[(2R)-2-ethylpiperidin-1-yl]-3-oxopropyl]-5-methylpyrrolidin-2-one
CID 26319377
[1-(2-ethylpiperidine-1-carbonyl)cyclopropyl]-(4-methylpiperidin-1-yl)methanone
CID 108972390
1-(2-ethylpiperidin-1-yl)-2-methylsulfanylethanone
CID 42891834

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-1-[(2R)-2-ethylpiperidine-1-carbonyl]-5,8,8-trimethyl-3-oxabicyclo[3.2.1]octan-2-one?
The IUPAC name of (1S,5R)-1-[(2R)-2-ethylpiperidine-1-carbonyl]-5,8,8-trimethyl-3-oxabicyclo[3.2.1]octan-2-one (CID 11781784) is (1S,5R)-1-[(2R)-2-ethylpiperidine-1-carbonyl]-5,8,8-trimethyl-3-oxabicyclo[3.2.1]octan-2-one.
What is the SMILES notation for (1S,5R)-1-[(2R)-2-ethylpiperidine-1-carbonyl]-5,8,8-trimethyl-3-oxabicyclo[3.2.1]octan-2-one?
The canonical SMILES for (1S,5R)-1-[(2R)-2-ethylpiperidine-1-carbonyl]-5,8,8-trimethyl-3-oxabicyclo[3.2.1]octan-2-one is CC[C@@H]1CCCCN1C(=O)[C@@]12CC[C@@](C)(COC1=O)C2(C)C.
What is the InChIKey of (1S,5R)-1-[(2R)-2-ethylpiperidine-1-carbonyl]-5,8,8-trimethyl-3-oxabicyclo[3.2.1]octan-2-one?
The InChIKey is MKQWQUITIIMMNF-BVGQSLNGSA-N. The full InChI is InChI=1S/C18H29NO3/c1-5-13-8-6-7-11-19(13)14(20)18-10-9-17(4,16(18,2)3)12-22-15(18)21/h13H,5-12H2,1-4H3/t13-,17+,18+/m1/s1.
What are the key properties of (1S,5R)-1-[(2R)-2-ethylpiperidine-1-carbonyl]-5,8,8-trimethyl-3-oxabicyclo[3.2.1]octan-2-one?
(1S,5R)-1-[(2R)-2-ethylpiperidine-1-carbonyl]-5,8,8-trimethyl-3-oxabicyclo[3.2.1]octan-2-one has a molecular weight of 307.43 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-1-[(2R)-2-ethylpiperidine-1-carbonyl]-5,8,8-trimethyl-3-oxabicyclo[3.2.1]octan-2-one is sourced from PubChem (CID 11781784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).