(2'S,3R,4R)-2'-ethylspiro[1-azabicyclo[2.2.1]heptane-3,5'-oxolane]-3'-one

C11H17NO2 — CID 100924172

IUPAC(2'S,3R,4R)-2'-ethylspiro[1-azabicyclo[2.2.1]heptane-3,5'-oxolane]-3'-one
SMILESCC[C@@H]1O[C@@]2(CC1=O)CN1CC[C@@H]2C1
InChIInChI=1S/C11H17NO2/c1-2-10-9(13)5-11(14-10)7-12-4-3-8(11)6-12/h8,10H,2-7H2,1H3/t8-,10+,11+/m1/s1
InChIKeyUCBMMZUQOWFFKQ-MIMYLULJSA-N
MW195.26 g/mol
LogP0.83
Rot. Bonds1

About (2'S,3R,4R)-2'-ethylspiro[1-azabicyclo[2.2.1]heptane-3,5'-oxolane]-3'-one

(2'S,3R,4R)-2'-ethylspiro[1-azabicyclo[2.2.1]heptane-3,5'-oxolane]-3'-one (PubChem CID 100924172) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is (2'S,3R,4R)-2'-ethylspiro[1-azabicyclo[2.2.1]heptane-3,5'-oxolane]-3'-one.

Molecular Properties

Compound Name(2'S,3R,4R)-2'-ethylspiro[1-azabicyclo[2.2.1]heptane-3,5'-oxolane]-3'-one
PubChem CID100924172
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Name(2'S,3R,4R)-2'-ethylspiro[1-azabicyclo[2.2.1]heptane-3,5'-oxolane]-3'-one
SMILESCC[C@@H]1O[C@@]2(CC1=O)CN1CC[C@@H]2C1
InChIInChI=1S/C11H17NO2/c1-2-10-9(13)5-11(14-10)7-12-4-3-8(11)6-12/h8,10H,2-7H2,1H3/t8-,10+,11+/m1/s1
InChIKeyUCBMMZUQOWFFKQ-MIMYLULJSA-N
XLogP0.83
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2'S,3R,4R)-2'-ethylspiro[1-azabicyclo[2.2.1]heptane-3,5'-oxolane]-3'-one with MolForge

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Related Compounds

(2S,4R,4'R)-2-methylspiro[1,3-dioxolane-4,3'-1-azabicyclo[2.2.1]heptane]
CID 10057927
(4S)-3'-bromospiro[1-azabicyclo[2.2.1]heptane-3,5'-4H-1,2-oxazole]
CID 56649605
but-2-enedioic acid;2-ethyl-8-methyl-1-oxa-8-azaspiro[4.5]decan-3-one
CID 67712275
(2S,3R,5S)-2-methylspiro[1,3-oxathiolane-5,3'-1-azabicyclo[2.2.2]octane] 3-oxide
CID 91810606
2-prop-2-ynylspiro[1,2-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-one
CID 24999432
2-(3-fluoro-1-azabicyclo[2.2.1]heptan-3-yl)acetic acid
CID 105435405
(3R,4S)-3-amino-1-azabicyclo[2.2.1]heptane-3-carboxylic acid
CID 96735288
2'-methylspiro[1-azabicyclo[2.2.2]octane-3,5'-thiolane]-3'-one
CID 14852058
2-methyl-2,4-ditritiospiro[1,3-oxathiolane-5,3'-1-azabicyclo[2.2.2]octane]
CID 88622566
ethyl 2-[4-(methylamino)-1-azabicyclo[3.2.1]octan-4-yl]acetate
CID 105366232
2-(3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl)butanoic acid
CID 62399038
3'-(2-methylpropyl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,2-oxazole]
CID 25000383

Frequently Asked Questions

What is the IUPAC name of (2'S,3R,4R)-2'-ethylspiro[1-azabicyclo[2.2.1]heptane-3,5'-oxolane]-3'-one?
The IUPAC name of (2'S,3R,4R)-2'-ethylspiro[1-azabicyclo[2.2.1]heptane-3,5'-oxolane]-3'-one (CID 100924172) is (2'S,3R,4R)-2'-ethylspiro[1-azabicyclo[2.2.1]heptane-3,5'-oxolane]-3'-one.
What is the SMILES notation for (2'S,3R,4R)-2'-ethylspiro[1-azabicyclo[2.2.1]heptane-3,5'-oxolane]-3'-one?
The canonical SMILES for (2'S,3R,4R)-2'-ethylspiro[1-azabicyclo[2.2.1]heptane-3,5'-oxolane]-3'-one is CC[C@@H]1O[C@@]2(CC1=O)CN1CC[C@@H]2C1.
What is the InChIKey of (2'S,3R,4R)-2'-ethylspiro[1-azabicyclo[2.2.1]heptane-3,5'-oxolane]-3'-one?
The InChIKey is UCBMMZUQOWFFKQ-MIMYLULJSA-N. The full InChI is InChI=1S/C11H17NO2/c1-2-10-9(13)5-11(14-10)7-12-4-3-8(11)6-12/h8,10H,2-7H2,1H3/t8-,10+,11+/m1/s1.
What are the key properties of (2'S,3R,4R)-2'-ethylspiro[1-azabicyclo[2.2.1]heptane-3,5'-oxolane]-3'-one?
(2'S,3R,4R)-2'-ethylspiro[1-azabicyclo[2.2.1]heptane-3,5'-oxolane]-3'-one has a molecular weight of 195.26 g/mol, XLogP of 0.83, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,3R,4R)-2'-ethylspiro[1-azabicyclo[2.2.1]heptane-3,5'-oxolane]-3'-one is sourced from PubChem (CID 100924172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).