benzyl (3S)-3-ethenyl-1-oxa-4-azaspiro[4.4]nonane-4-carboxylate

C17H21NO3 — CID 176639056

IUPACbenzyl (3S)-3-ethenyl-1-oxa-4-azaspiro[4.4]nonane-4-carboxylate
SMILESC=C[C@H]1COC2(CCCC2)N1C(=O)OCc1ccccc1
InChIInChI=1S/C17H21NO3/c1-2-15-13-21-17(10-6-7-11-17)18(15)16(19)20-12-14-8-4-3-5-9-14/h2-5,8-9,15H,1,6-7,10-13H2/t15-/m0/s1
InChIKeyAWYQGFPIYVMMMJ-HNNXBMFYSA-N
MW287.36 g/mol
LogP3.48
Rot. Bonds3

About benzyl (3S)-3-ethenyl-1-oxa-4-azaspiro[4.4]nonane-4-carboxylate

benzyl (3S)-3-ethenyl-1-oxa-4-azaspiro[4.4]nonane-4-carboxylate (PubChem CID 176639056) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is benzyl (3S)-3-ethenyl-1-oxa-4-azaspiro[4.4]nonane-4-carboxylate.

Molecular Properties

Compound Namebenzyl (3S)-3-ethenyl-1-oxa-4-azaspiro[4.4]nonane-4-carboxylate
PubChem CID176639056
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Namebenzyl (3S)-3-ethenyl-1-oxa-4-azaspiro[4.4]nonane-4-carboxylate
SMILESC=C[C@H]1COC2(CCCC2)N1C(=O)OCc1ccccc1
InChIInChI=1S/C17H21NO3/c1-2-15-13-21-17(10-6-7-11-17)18(15)16(19)20-12-14-8-4-3-5-9-14/h2-5,8-9,15H,1,6-7,10-13H2/t15-/m0/s1
InChIKeyAWYQGFPIYVMMMJ-HNNXBMFYSA-N
XLogP3.48
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl (4R)-4-formyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11414364
4-O-benzyl 3-O-methyl 1,8-dioxa-4-azaspiro[4.5]decane-3,4-dicarboxylate
CID 67387283
benzyl (2R,6S)-2-ethenyl-6-prop-2-enylpiperidine-1-carboxylate
CID 11161942
benzyl (2S,5R,6S)-2-[[dimethyl(phenyl)silyl]methyl]-6-ethenyl-1-azaspiro[4.5]decane-1-carboxylate
CID 11812367
benzyl (4R)-4-[(E)-2-[4-[(E)-2-[(4R)-2,2-dimethyl-3-phenylmethoxycarbonyl-1,3-oxazolidin-4-yl]ethenyl]-1-methylpyrrol-3-yl]ethenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 101170009
benzyl 4-(hydroxymethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 14633851
2-phenylmethoxycarbonyl-2-azaspiro[4.5]decane-4-carboxylic acid
CID 12042827
benzyl (4S)-2,2-dimethyl-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-1,3-oxazolidine-3-carboxylate
CID 146673646
benzyl (4R)-2,2-dimethyl-4-(phenylmethoxymethyl)-1,3-oxazolidine-3-carboxylate
CID 11002753
benzyl (4R)-1-oxo-4-phenyl-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 124560426
benzyl (3S,4R)-3-ethenyl-4-hydroxypyrrolidine-1-carboxylate
CID 58473027
benzyl 1-oxa-7-azaspiro[2.5]octane-7-carboxylate
CID 71649497

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-ethenyl-1-oxa-4-azaspiro[4.4]nonane-4-carboxylate?
The IUPAC name of benzyl (3S)-3-ethenyl-1-oxa-4-azaspiro[4.4]nonane-4-carboxylate (CID 176639056) is benzyl (3S)-3-ethenyl-1-oxa-4-azaspiro[4.4]nonane-4-carboxylate.
What is the SMILES notation for benzyl (3S)-3-ethenyl-1-oxa-4-azaspiro[4.4]nonane-4-carboxylate?
The canonical SMILES for benzyl (3S)-3-ethenyl-1-oxa-4-azaspiro[4.4]nonane-4-carboxylate is C=C[C@H]1COC2(CCCC2)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (3S)-3-ethenyl-1-oxa-4-azaspiro[4.4]nonane-4-carboxylate?
The InChIKey is AWYQGFPIYVMMMJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-2-15-13-21-17(10-6-7-11-17)18(15)16(19)20-12-14-8-4-3-5-9-14/h2-5,8-9,15H,1,6-7,10-13H2/t15-/m0/s1.
What are the key properties of benzyl (3S)-3-ethenyl-1-oxa-4-azaspiro[4.4]nonane-4-carboxylate?
benzyl (3S)-3-ethenyl-1-oxa-4-azaspiro[4.4]nonane-4-carboxylate has a molecular weight of 287.36 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-ethenyl-1-oxa-4-azaspiro[4.4]nonane-4-carboxylate is sourced from PubChem (CID 176639056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).