benzyl (1S,4R)-3-oxo-1-phenyl-2-oxa-5-azaspiro[3.4]octane-5-carboxylate

C20H19NO4 — CID 97305422

IUPACbenzyl (1S,4R)-3-oxo-1-phenyl-2-oxa-5-azaspiro[3.4]octane-5-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC[C@@]12C(=O)O[C@H]2c1ccccc1
InChIInChI=1S/C20H19NO4/c22-18-20(17(25-18)16-10-5-2-6-11-16)12-7-13-21(20)19(23)24-14-15-8-3-1-4-9-15/h1-6,8-11,17H,7,12-14H2/t17-,20+/m0/s1
InChIKeyJWHGTDYLEMAWFE-FXAWDEMLSA-N
MW337.38 g/mol
LogP3.46
Rot. Bonds3

About benzyl (1S,4R)-3-oxo-1-phenyl-2-oxa-5-azaspiro[3.4]octane-5-carboxylate

benzyl (1S,4R)-3-oxo-1-phenyl-2-oxa-5-azaspiro[3.4]octane-5-carboxylate (PubChem CID 97305422) has the molecular formula C20H19NO4 and a molecular weight of 337.38 g/mol. Its IUPAC name is benzyl (1S,4R)-3-oxo-1-phenyl-2-oxa-5-azaspiro[3.4]octane-5-carboxylate.

Molecular Properties

Compound Namebenzyl (1S,4R)-3-oxo-1-phenyl-2-oxa-5-azaspiro[3.4]octane-5-carboxylate
PubChem CID97305422
Molecular FormulaC20H19NO4
Molecular Weight337.38 g/mol
Exact Mass337.13
IUPAC Namebenzyl (1S,4R)-3-oxo-1-phenyl-2-oxa-5-azaspiro[3.4]octane-5-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC[C@@]12C(=O)O[C@H]2c1ccccc1
InChIInChI=1S/C20H19NO4/c22-18-20(17(25-18)16-10-5-2-6-11-16)12-7-13-21(20)19(23)24-14-15-8-3-1-4-9-15/h1-6,8-11,17H,7,12-14H2/t17-,20+/m0/s1
InChIKeyJWHGTDYLEMAWFE-FXAWDEMLSA-N
XLogP3.46
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2,2-diphenylpyrrolidine-1-carboxylate
CID 166443554
dibenzyl 2-hydroxypyrrolidine-1,2-dicarboxylate
CID 22215050
(2R)-2-ethoxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 70104590
benzyl (2S)-2-formyl-2-methylpyrrolidine-1-carboxylate
CID 86625219
benzyl 2-hydroxy-2-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 141321626
1-O-benzyl 2-O-methyl (2S)-2-methylpyrrolidine-1,2-dicarboxylate
CID 86326307
benzyl 2-propan-2-yl-2,5-diazaspiro[3.4]octane-5-carboxylate
CID 126752953
5-O-benzyl 2-O-tert-butyl (1R,4R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxo-2,5-diazaspiro[3.4]octane-2,5-dicarboxylate
CID 11259712
dibenzyl (2S)-2-carbonochloridoylpyrrolidine-1,2-dicarboxylate
CID 151279854
benzyl 7-[(2S)-1-methoxy-1-oxopropan-2-yl]-6-oxo-1,7-diazaspiro[4.4]nonane-1-carboxylate
CID 54125624
benzyl 2-acetyl-2-(sulfanylmethyl)pyrrolidine-1-carboxylate
CID 23316670
benzyl (4R)-1-oxo-4-phenyl-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 124560426

Frequently Asked Questions

What is the IUPAC name of benzyl (1S,4R)-3-oxo-1-phenyl-2-oxa-5-azaspiro[3.4]octane-5-carboxylate?
The IUPAC name of benzyl (1S,4R)-3-oxo-1-phenyl-2-oxa-5-azaspiro[3.4]octane-5-carboxylate (CID 97305422) is benzyl (1S,4R)-3-oxo-1-phenyl-2-oxa-5-azaspiro[3.4]octane-5-carboxylate.
What is the SMILES notation for benzyl (1S,4R)-3-oxo-1-phenyl-2-oxa-5-azaspiro[3.4]octane-5-carboxylate?
The canonical SMILES for benzyl (1S,4R)-3-oxo-1-phenyl-2-oxa-5-azaspiro[3.4]octane-5-carboxylate is O=C(OCc1ccccc1)N1CCC[C@@]12C(=O)O[C@H]2c1ccccc1.
What is the InChIKey of benzyl (1S,4R)-3-oxo-1-phenyl-2-oxa-5-azaspiro[3.4]octane-5-carboxylate?
The InChIKey is JWHGTDYLEMAWFE-FXAWDEMLSA-N. The full InChI is InChI=1S/C20H19NO4/c22-18-20(17(25-18)16-10-5-2-6-11-16)12-7-13-21(20)19(23)24-14-15-8-3-1-4-9-15/h1-6,8-11,17H,7,12-14H2/t17-,20+/m0/s1.
What are the key properties of benzyl (1S,4R)-3-oxo-1-phenyl-2-oxa-5-azaspiro[3.4]octane-5-carboxylate?
benzyl (1S,4R)-3-oxo-1-phenyl-2-oxa-5-azaspiro[3.4]octane-5-carboxylate has a molecular weight of 337.38 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1S,4R)-3-oxo-1-phenyl-2-oxa-5-azaspiro[3.4]octane-5-carboxylate is sourced from PubChem (CID 97305422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).