benzyl 2,2-dimethyl-6-prop-2-enyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate

C20H27NO4 — CID 78093827

IUPACbenzyl 2,2-dimethyl-6-prop-2-enyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate
SMILESC=CCC1CCC2OC(C)(C)OCC2N1C(=O)OCc1ccccc1
InChIInChI=1S/C20H27NO4/c1-4-8-16-11-12-18-17(14-24-20(2,3)25-18)21(16)19(22)23-13-15-9-6-5-7-10-15/h4-7,9-10,16-18H,1,8,11-14H2,2-3H3
InChIKeyJJWACEIJBSDSNT-UHFFFAOYSA-N
MW345.44 g/mol
LogP3.88
Rot. Bonds4

About benzyl 2,2-dimethyl-6-prop-2-enyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate

benzyl 2,2-dimethyl-6-prop-2-enyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate (PubChem CID 78093827) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is benzyl 2,2-dimethyl-6-prop-2-enyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Namebenzyl 2,2-dimethyl-6-prop-2-enyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate
PubChem CID78093827
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Namebenzyl 2,2-dimethyl-6-prop-2-enyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate
SMILESC=CCC1CCC2OC(C)(C)OCC2N1C(=O)OCc1ccccc1
InChIInChI=1S/C20H27NO4/c1-4-8-16-11-12-18-17(14-24-20(2,3)25-18)21(16)19(22)23-13-15-9-6-5-7-10-15/h4-7,9-10,16-18H,1,8,11-14H2,2-3H3
InChIKeyJJWACEIJBSDSNT-UHFFFAOYSA-N
XLogP3.88
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze benzyl 2,2-dimethyl-6-prop-2-enyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate with MolForge

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Related Compounds

2-(2-Phenylmorpholin-4-yl)ethyl morpholine-4-carboxylate--hydrogen chloride (1/1)
CID 3075552
1-Piperidinecarboxylic acid, 2-(2-phenyl-4-morpholinyl)ethyl ester, monohydrochloride
CID 3075554
4-Morpholinecarboxylic acid, 2-(2-(4-methylphenyl)-4-morpholinyl)ethyl ester, monohydrochloride
CID 3075556
Pyrido(2,1-c)(1,4)oxazine, octahydro-3-ethoxy-3-phenyl-, hydrochloride
CID 3079949
Pyrido(2,1-c)(1,4)oxazine, octahydro-3-phenyl-3-propoxy-, hydrobromide
CID 3079951
Pyrido(2,1-c)(1,4)oxazine, octahydro-3-butoxy-3-phenyl-, hydrochloride
CID 3079953
Pyrido(2,1-c)(1,4)oxazine, octahydro-3-(2-methylpropoxy)-3-phenyl-, hydrochloride
CID 3079955
Pyrido(2,1-c)(1,4)oxazine, octahydro-3-phenyl-3-(phenylmethoxy)-, hydrochloride
CID 3079957
2H-1,4-Benzoxazine, octahydro-4-methyl-2-phenyl-2-propoxy-, hydrobromide
CID 3079959
2H-1,4-Benzoxazine, octahydro-4-methyl-2-(1-methylethoxy)-2-phenyl-, hydrobromide
CID 3079961
2H-1,4-Benzoxazine, octahydro-4-methyl-2-(pentyloxy)-2-phenyl-, hydrochloride
CID 3079963
rac-benzyl (2R,3R)-3-hydroxy-2-methylpiperidine-1-carboxylate
CID 10514758

Frequently Asked Questions

What is the IUPAC name of benzyl 2,2-dimethyl-6-prop-2-enyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate?
The IUPAC name of benzyl 2,2-dimethyl-6-prop-2-enyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate (CID 78093827) is benzyl 2,2-dimethyl-6-prop-2-enyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate.
What is the SMILES notation for benzyl 2,2-dimethyl-6-prop-2-enyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate?
The canonical SMILES for benzyl 2,2-dimethyl-6-prop-2-enyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate is C=CCC1CCC2OC(C)(C)OCC2N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2,2-dimethyl-6-prop-2-enyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate?
The InChIKey is JJWACEIJBSDSNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO4/c1-4-8-16-11-12-18-17(14-24-20(2,3)25-18)21(16)19(22)23-13-15-9-6-5-7-10-15/h4-7,9-10,16-18H,1,8,11-14H2,2-3H3.
What are the key properties of benzyl 2,2-dimethyl-6-prop-2-enyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate?
benzyl 2,2-dimethyl-6-prop-2-enyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate has a molecular weight of 345.44 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2,2-dimethyl-6-prop-2-enyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 78093827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).