ethyl (7S)-5-benzyl-2-oxa-5-azaspiro[3.4]octane-7-carboxylate

C16H21NO3 — CID 129410416

IUPACethyl (7S)-5-benzyl-2-oxa-5-azaspiro[3.4]octane-7-carboxylate
SMILESCCOC(=O)[C@@H]1CN(Cc2ccccc2)C2(COC2)C1
InChIInChI=1S/C16H21NO3/c1-2-20-15(18)14-8-16(11-19-12-16)17(10-14)9-13-6-4-3-5-7-13/h3-7,14H,2,8-12H2,1H3/t14-/m0/s1
InChIKeySJKHOHNOQUUEBH-AWEZNQCLSA-N
MW275.35 g/mol
LogP1.84
Rot. Bonds4

About ethyl (7S)-5-benzyl-2-oxa-5-azaspiro[3.4]octane-7-carboxylate

ethyl (7S)-5-benzyl-2-oxa-5-azaspiro[3.4]octane-7-carboxylate (PubChem CID 129410416) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is ethyl (7S)-5-benzyl-2-oxa-5-azaspiro[3.4]octane-7-carboxylate.

Molecular Properties

Compound Nameethyl (7S)-5-benzyl-2-oxa-5-azaspiro[3.4]octane-7-carboxylate
PubChem CID129410416
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Nameethyl (7S)-5-benzyl-2-oxa-5-azaspiro[3.4]octane-7-carboxylate
SMILESCCOC(=O)[C@@H]1CN(Cc2ccccc2)C2(COC2)C1
InChIInChI=1S/C16H21NO3/c1-2-20-15(18)14-8-16(11-19-12-16)17(10-14)9-13-6-4-3-5-7-13/h3-7,14H,2,8-12H2,1H3/t14-/m0/s1
InChIKeySJKHOHNOQUUEBH-AWEZNQCLSA-N
XLogP1.84
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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ethyl (4R)-1-benzyl-4-methylpyrrolidine-3-carboxylate
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ethyl 1-benzylpyrrolidine-3-carboxylate;formonitrile
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ethyl (3R,5S)-1-benzyl-5-(trifluoromethyl)pyrrolidine-3-carboxylate
CID 71537980
5-benzyl-2-oxa-5,8-diazaspiro[3.5]nonane-8-carboxylic acid
CID 137480761
ethyl (3R,4S)-1-benzyl-4-phenylpyrrolidine-3-carboxylate
CID 12922289
diethyl 1-benzyl-3-methylpyrrolidine-3,4-dicarboxylate
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CID 126657992
ethyl (3R,5S)-2-benzyl-5-methoxy-5-methyl-1,2-oxazolidine-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl (7S)-5-benzyl-2-oxa-5-azaspiro[3.4]octane-7-carboxylate?
The IUPAC name of ethyl (7S)-5-benzyl-2-oxa-5-azaspiro[3.4]octane-7-carboxylate (CID 129410416) is ethyl (7S)-5-benzyl-2-oxa-5-azaspiro[3.4]octane-7-carboxylate.
What is the SMILES notation for ethyl (7S)-5-benzyl-2-oxa-5-azaspiro[3.4]octane-7-carboxylate?
The canonical SMILES for ethyl (7S)-5-benzyl-2-oxa-5-azaspiro[3.4]octane-7-carboxylate is CCOC(=O)[C@@H]1CN(Cc2ccccc2)C2(COC2)C1.
What is the InChIKey of ethyl (7S)-5-benzyl-2-oxa-5-azaspiro[3.4]octane-7-carboxylate?
The InChIKey is SJKHOHNOQUUEBH-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H21NO3/c1-2-20-15(18)14-8-16(11-19-12-16)17(10-14)9-13-6-4-3-5-7-13/h3-7,14H,2,8-12H2,1H3/t14-/m0/s1.
What are the key properties of ethyl (7S)-5-benzyl-2-oxa-5-azaspiro[3.4]octane-7-carboxylate?
ethyl (7S)-5-benzyl-2-oxa-5-azaspiro[3.4]octane-7-carboxylate has a molecular weight of 275.35 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (7S)-5-benzyl-2-oxa-5-azaspiro[3.4]octane-7-carboxylate is sourced from PubChem (CID 129410416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).