(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 4-amino-2,4-dimethyl-2-(2-methylbutan-2-yl)hexanoate

C21H35NO4 — CID 123232360

IUPAC(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 4-amino-2,4-dimethyl-2-(2-methylbutan-2-yl)hexanoate
SMILESCCC(C)(N)CC(C)(C(=O)OC1C2CC3C(=O)OC1C3C2)C(C)(C)CC
InChIInChI=1S/C21H35NO4/c1-7-19(3,4)21(6,11-20(5,22)8-2)18(24)26-15-12-9-13-14(10-12)17(23)25-16(13)15/h12-16H,7-11,22H2,1-6H3
InChIKeyPXZCDSQIEDNZMH-UHFFFAOYSA-N
MW365.51 g/mol
LogP3.44
Rot. Bonds7

About (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 4-amino-2,4-dimethyl-2-(2-methylbutan-2-yl)hexanoate

(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 4-amino-2,4-dimethyl-2-(2-methylbutan-2-yl)hexanoate (PubChem CID 123232360) has the molecular formula C21H35NO4 and a molecular weight of 365.51 g/mol. Its IUPAC name is (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 4-amino-2,4-dimethyl-2-(2-methylbutan-2-yl)hexanoate.

Molecular Properties

Compound Name(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 4-amino-2,4-dimethyl-2-(2-methylbutan-2-yl)hexanoate
PubChem CID123232360
Molecular FormulaC21H35NO4
Molecular Weight365.51 g/mol
Exact Mass365.26
IUPAC Name(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 4-amino-2,4-dimethyl-2-(2-methylbutan-2-yl)hexanoate
SMILESCCC(C)(N)CC(C)(C(=O)OC1C2CC3C(=O)OC1C3C2)C(C)(C)CC
InChIInChI=1S/C21H35NO4/c1-7-19(3,4)21(6,11-20(5,22)8-2)18(24)26-15-12-9-13-14(10-12)17(23)25-16(13)15/h12-16H,7-11,22H2,1-6H3
InChIKeyPXZCDSQIEDNZMH-UHFFFAOYSA-N
XLogP3.44
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.51
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

ethane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-ethyl-2-methylbutanoate
CID 91015076
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,3-diiodo-2-methylpropanoate
CID 153151173
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methyl-2-(2-methylpropanoyloxy)propanoate
CID 71205229
[(3R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,4-dimethyl-2-propan-2-ylpentanoate
CID 163442317
[(1S)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylidenebutanoate
CID 122605939
2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl 2,4,4-trimethyl-2-propan-2-ylhexanoate
CID 123242779
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 9-(2,2-dimethylbutanoyloxy)nonanoate
CID 58887153
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-diazenyl-2-methylpropanoate
CID 88573916
boranuide;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate
CID 158813455
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2,2-difluoropropanoyloxymethyl)prop-2-enoate
CID 90328375
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,3-dimethyl-2-[(propan-2-ylamino)methyl]butanoate
CID 123747620
1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 2-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) cyclohexane-1,2-dicarboxylate
CID 118084913

Frequently Asked Questions

What is the IUPAC name of (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 4-amino-2,4-dimethyl-2-(2-methylbutan-2-yl)hexanoate?
The IUPAC name of (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 4-amino-2,4-dimethyl-2-(2-methylbutan-2-yl)hexanoate (CID 123232360) is (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 4-amino-2,4-dimethyl-2-(2-methylbutan-2-yl)hexanoate.
What is the SMILES notation for (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 4-amino-2,4-dimethyl-2-(2-methylbutan-2-yl)hexanoate?
The canonical SMILES for (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 4-amino-2,4-dimethyl-2-(2-methylbutan-2-yl)hexanoate is CCC(C)(N)CC(C)(C(=O)OC1C2CC3C(=O)OC1C3C2)C(C)(C)CC.
What is the InChIKey of (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 4-amino-2,4-dimethyl-2-(2-methylbutan-2-yl)hexanoate?
The InChIKey is PXZCDSQIEDNZMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35NO4/c1-7-19(3,4)21(6,11-20(5,22)8-2)18(24)26-15-12-9-13-14(10-12)17(23)25-16(13)15/h12-16H,7-11,22H2,1-6H3.
What are the key properties of (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 4-amino-2,4-dimethyl-2-(2-methylbutan-2-yl)hexanoate?
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 4-amino-2,4-dimethyl-2-(2-methylbutan-2-yl)hexanoate has a molecular weight of 365.51 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 4-amino-2,4-dimethyl-2-(2-methylbutan-2-yl)hexanoate is sourced from PubChem (CID 123232360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).