(2'-oxospiro[bicyclo[2.2.1]heptane-5,3'-oxolane]-2-yl) 2,2-dimethyl-3-(methylamino)butanoate

C17H27NO4 — CID 163415315

IUPAC(2'-oxospiro[bicyclo[2.2.1]heptane-5,3'-oxolane]-2-yl) 2,2-dimethyl-3-(methylamino)butanoate
SMILESCNC(C)C(C)(C)C(=O)OC1CC2CC1CC21CCOC1=O
InChIInChI=1S/C17H27NO4/c1-10(18-4)16(2,3)14(19)22-13-8-12-7-11(13)9-17(12)5-6-21-15(17)20/h10-13,18H,5-9H2,1-4H3
InChIKeyADWWFRHIWSDGBM-UHFFFAOYSA-N
MW309.41 g/mol
LogP1.90
Rot. Bonds4

About (2'-oxospiro[bicyclo[2.2.1]heptane-5,3'-oxolane]-2-yl) 2,2-dimethyl-3-(methylamino)butanoate

(2'-oxospiro[bicyclo[2.2.1]heptane-5,3'-oxolane]-2-yl) 2,2-dimethyl-3-(methylamino)butanoate (PubChem CID 163415315) has the molecular formula C17H27NO4 and a molecular weight of 309.41 g/mol. Its IUPAC name is (2'-oxospiro[bicyclo[2.2.1]heptane-5,3'-oxolane]-2-yl) 2,2-dimethyl-3-(methylamino)butanoate.

Molecular Properties

Compound Name(2'-oxospiro[bicyclo[2.2.1]heptane-5,3'-oxolane]-2-yl) 2,2-dimethyl-3-(methylamino)butanoate
PubChem CID163415315
Molecular FormulaC17H27NO4
Molecular Weight309.41 g/mol
Exact Mass309.19
IUPAC Name(2'-oxospiro[bicyclo[2.2.1]heptane-5,3'-oxolane]-2-yl) 2,2-dimethyl-3-(methylamino)butanoate
SMILESCNC(C)C(C)(C)C(=O)OC1CC2CC1CC21CCOC1=O
InChIInChI=1S/C17H27NO4/c1-10(18-4)16(2,3)14(19)22-13-8-12-7-11(13)9-17(12)5-6-21-15(17)20/h10-13,18H,5-9H2,1-4H3
InChIKeyADWWFRHIWSDGBM-UHFFFAOYSA-N
XLogP1.90
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2'-oxospiro[bicyclo[2.2.1]heptane-5,3'-oxolane]-2-yl) 2,3,3-trimethyl-2-(1,2,2-trimethylcyclopropyl)butanoate
CID 123463732
(2'-oxospiro[bicyclo[2.2.1]heptane-5,3'-oxolane]-2-yl) prop-2-enoate
CID 20731202
(2'-oxospiro[bicyclo[2.2.1]heptane-5,3'-oxolane]-2-yl) 2-(2,4-diazabicyclo[1.1.0]butan-1-yl)-2-iodoacetate
CID 163515401
(2'-oxospiro[bicyclo[2.2.1]heptane-5,3'-oxolane]-2-yl) 2,2-dimethylbutanoate;(2'-oxospiro[bicyclo[2.2.1]heptane-5,4'-oxolane]-2-yl) 2,2-dimethylbutanoate;(2'-oxospiro[bicyclo[2.2.1]heptane-6,3'-oxolane]-2-yl) 2,2-dimethylbutanoate;(2'-oxospiro[bicyclo[2.2.1]heptane-6,4'-oxolane]-2-yl) 2,2-dimethylbutanoate
CID 158840442
CID 154594600
CID 154594600
methyl 2,2-dimethylbutanoate;spiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2'-one
CID 91418820
5-triethoxysilylspiro[bicyclo[2.2.1]heptane-2,3'-oxolane]-2'-one
CID 140788501
(5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;(2'-oxospiro[bicyclo[2.2.1]heptane-5,3'-oxolane]-2-yl) 2,2-dimethylbutanoate;(2'-oxospiro[bicyclo[2.2.1]heptane-5,4'-oxolane]-2-yl) 2,2-dimethylbutanoate;(2'-oxospiro[bicyclo[2.2.1]heptane-6,3'-oxolane]-2-yl) 2,2-dimethylbutanoate;(2'-oxospiro[bicyclo[2.2.1]heptane-6,4'-oxolane]-2-yl) 2,2-dimethylbutanoate;(2-oxospiro[oxolane-3,9'-tetracyclo[6.2.1.13,6.02,7]dodecane]-4'-yl) 2,2-dimethylbutanoate;(2-oxospiro[oxolane-3,10'-tetracyclo[6.2.1.13,6.02,7]dodecane]-4'-yl) 2,2-dimethylbutanoate
CID 157067890
(5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylbutanoate;(2'-oxospiro[bicyclo[2.2.1]heptane-5,3'-oxolane]-2-yl) 2,2-dimethylbutanoate;(2'-oxospiro[bicyclo[2.2.1]heptane-5,4'-oxolane]-2-yl) 2,2-dimethylbutanoate;(2'-oxospiro[bicyclo[2.2.1]heptane-6,3'-oxolane]-2-yl) 2,2-dimethylbutanoate;(2'-oxospiro[bicyclo[2.2.1]heptane-6,4'-oxolane]-2-yl) 2,2-dimethylbutanoate;(2-oxospiro[oxolane-3,10'-tetracyclo[6.2.1.13,6.02,7]dodecane]-4'-yl) 2,2-dimethylbutanoate
CID 158980887
methane;(5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylbutanoate;(2'-oxospiro[bicyclo[2.2.1]heptane-5,3'-oxolane]-2-yl) 2,2-dimethylbutanoate;(2'-oxospiro[bicyclo[2.2.1]heptane-5,4'-oxolane]-2-yl) 2,2-dimethylbutanoate;(2'-oxospiro[bicyclo[2.2.1]heptane-6,3'-oxolane]-2-yl) 2,2-dimethylbutanoate;(2'-oxospiro[bicyclo[2.2.1]heptane-6,4'-oxolane]-2-yl) 2,2-dimethylbutanoate;(2-oxospiro[oxolane-3,9'-tetracyclo[6.2.1.13,6.02,7]dodecane]-4'-yl) 2,2-dimethylbutanoate;(2-oxospiro[oxolane-3,10'-tetracyclo[6.2.1.13,6.02,7]dodecane]-4'-yl) 2,2-dimethylbutanoate
CID 158025418
spiro[bicyclo[2.2.1]heptane-5,3'-oxolane]-2-yl 2,2-dimethylbutanoate
CID 70938272
(9-hydroxy-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,5'-bicyclo[2.2.1]heptane]-2'-yl) 2,2-difluoropropanoate
CID 130374803

Frequently Asked Questions

What is the IUPAC name of (2'-oxospiro[bicyclo[2.2.1]heptane-5,3'-oxolane]-2-yl) 2,2-dimethyl-3-(methylamino)butanoate?
The IUPAC name of (2'-oxospiro[bicyclo[2.2.1]heptane-5,3'-oxolane]-2-yl) 2,2-dimethyl-3-(methylamino)butanoate (CID 163415315) is (2'-oxospiro[bicyclo[2.2.1]heptane-5,3'-oxolane]-2-yl) 2,2-dimethyl-3-(methylamino)butanoate.
What is the SMILES notation for (2'-oxospiro[bicyclo[2.2.1]heptane-5,3'-oxolane]-2-yl) 2,2-dimethyl-3-(methylamino)butanoate?
The canonical SMILES for (2'-oxospiro[bicyclo[2.2.1]heptane-5,3'-oxolane]-2-yl) 2,2-dimethyl-3-(methylamino)butanoate is CNC(C)C(C)(C)C(=O)OC1CC2CC1CC21CCOC1=O.
What is the InChIKey of (2'-oxospiro[bicyclo[2.2.1]heptane-5,3'-oxolane]-2-yl) 2,2-dimethyl-3-(methylamino)butanoate?
The InChIKey is ADWWFRHIWSDGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO4/c1-10(18-4)16(2,3)14(19)22-13-8-12-7-11(13)9-17(12)5-6-21-15(17)20/h10-13,18H,5-9H2,1-4H3.
What are the key properties of (2'-oxospiro[bicyclo[2.2.1]heptane-5,3'-oxolane]-2-yl) 2,2-dimethyl-3-(methylamino)butanoate?
(2'-oxospiro[bicyclo[2.2.1]heptane-5,3'-oxolane]-2-yl) 2,2-dimethyl-3-(methylamino)butanoate has a molecular weight of 309.41 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2'-oxospiro[bicyclo[2.2.1]heptane-5,3'-oxolane]-2-yl) 2,2-dimethyl-3-(methylamino)butanoate is sourced from PubChem (CID 163415315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).