benzyl 6-prop-2-enyl-1,4-dioxa-7-azaspiro[4.4]nonane-7-carboxylate

C17H21NO4 — CID 46838370

IUPACbenzyl 6-prop-2-enyl-1,4-dioxa-7-azaspiro[4.4]nonane-7-carboxylate
SMILESC=CCC1N(C(=O)OCc2ccccc2)CCC12OCCO2
InChIInChI=1S/C17H21NO4/c1-2-6-15-17(21-11-12-22-17)9-10-18(15)16(19)20-13-14-7-4-3-5-8-14/h2-5,7-8,15H,1,6,9-13H2
InChIKeyHNHCAOWOSGDRQM-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.72
Rot. Bonds4

About benzyl 6-prop-2-enyl-1,4-dioxa-7-azaspiro[4.4]nonane-7-carboxylate

benzyl 6-prop-2-enyl-1,4-dioxa-7-azaspiro[4.4]nonane-7-carboxylate (PubChem CID 46838370) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is benzyl 6-prop-2-enyl-1,4-dioxa-7-azaspiro[4.4]nonane-7-carboxylate.

Molecular Properties

Compound Namebenzyl 6-prop-2-enyl-1,4-dioxa-7-azaspiro[4.4]nonane-7-carboxylate
PubChem CID46838370
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Namebenzyl 6-prop-2-enyl-1,4-dioxa-7-azaspiro[4.4]nonane-7-carboxylate
SMILESC=CCC1N(C(=O)OCc2ccccc2)CCC12OCCO2
InChIInChI=1S/C17H21NO4/c1-2-6-15-17(21-11-12-22-17)9-10-18(15)16(19)20-13-14-7-4-3-5-8-14/h2-5,7-8,15H,1,6,9-13H2
InChIKeyHNHCAOWOSGDRQM-UHFFFAOYSA-N
XLogP2.72
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 9972080
(1R,2S)-2-(benzyloxy)-7-oxa-5-aza-bicyclo[3.2.1]octan-6-one
CID 24901100
(3S,6aS)-3-Allyl-2-oxo-hexahydro-furo[3,2-b]pyrrole-4-carboxylic acid benzyl ester
CID 44351104
Ephedroxane
CID 161171
benzyl 2-[(1E)-3-(morpholin-4-yl)prop-1-en-1-yl]pyrrolidine-1-carboxylate
CID 6373779
2-Carboxymethoxymethyl-pyrrolidine-1-carboxylic acid benzyl ester
CID 23316617
(4S,5S)-3,4-Dimethyl-5-phenyl-1,3-oxazolidin-2-one
CID 177727
8-[3-(Benzyloxy)propyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70787813
3-Hexyl-5-phenyl-1,3-oxazolidin-2-one
CID 45113361
Benzyl 2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 46945504
Benzyl 4-(hydroxymethyl)-2,2-dimethyltetrahydro-5H-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 391522

Frequently Asked Questions

What is the IUPAC name of benzyl 6-prop-2-enyl-1,4-dioxa-7-azaspiro[4.4]nonane-7-carboxylate?
The IUPAC name of benzyl 6-prop-2-enyl-1,4-dioxa-7-azaspiro[4.4]nonane-7-carboxylate (CID 46838370) is benzyl 6-prop-2-enyl-1,4-dioxa-7-azaspiro[4.4]nonane-7-carboxylate.
What is the SMILES notation for benzyl 6-prop-2-enyl-1,4-dioxa-7-azaspiro[4.4]nonane-7-carboxylate?
The canonical SMILES for benzyl 6-prop-2-enyl-1,4-dioxa-7-azaspiro[4.4]nonane-7-carboxylate is C=CCC1N(C(=O)OCc2ccccc2)CCC12OCCO2.
What is the InChIKey of benzyl 6-prop-2-enyl-1,4-dioxa-7-azaspiro[4.4]nonane-7-carboxylate?
The InChIKey is HNHCAOWOSGDRQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-2-6-15-17(21-11-12-22-17)9-10-18(15)16(19)20-13-14-7-4-3-5-8-14/h2-5,7-8,15H,1,6,9-13H2.
What are the key properties of benzyl 6-prop-2-enyl-1,4-dioxa-7-azaspiro[4.4]nonane-7-carboxylate?
benzyl 6-prop-2-enyl-1,4-dioxa-7-azaspiro[4.4]nonane-7-carboxylate has a molecular weight of 303.36 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-prop-2-enyl-1,4-dioxa-7-azaspiro[4.4]nonane-7-carboxylate is sourced from PubChem (CID 46838370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).