benzyl (4S)-1-oxa-7-azaspiro[3.4]octane-7-carboxylate;methanol;(4S)-1-oxa-7-azaspiro[3.4]octane

C21H32N2O5 — CID 157316981

IUPACbenzyl (4S)-1-oxa-7-azaspiro[3.4]octane-7-carboxylate;methanol;(4S)-1-oxa-7-azaspiro[3.4]octane
SMILESC1C[C@]2(CCO2)CN1.CO.O=C(OCc1ccccc1)N1CC[C@]2(CCO2)C1
InChIInChI=1S/C14H17NO3.C6H11NO.CH4O/c16-13(17-10-12-4-2-1-3-5-12)15-8-6-14(11-15)7-9-18-14;1-3-7-5-6(1)2-4-8-6;1-2/h1-5H,6-11H2;7H,1-5H2;2H,1H3/t14-;6-;/m00./s1
InChIKeyBDSDRZTVYIKTJX-QBNOCWEYSA-N
MW392.50 g/mol
LogP1.94
Rot. Bonds2

About benzyl (4S)-1-oxa-7-azaspiro[3.4]octane-7-carboxylate;methanol;(4S)-1-oxa-7-azaspiro[3.4]octane

benzyl (4S)-1-oxa-7-azaspiro[3.4]octane-7-carboxylate;methanol;(4S)-1-oxa-7-azaspiro[3.4]octane (PubChem CID 157316981) has the molecular formula C21H32N2O5 and a molecular weight of 392.50 g/mol. Its IUPAC name is benzyl (4S)-1-oxa-7-azaspiro[3.4]octane-7-carboxylate;methanol;(4S)-1-oxa-7-azaspiro[3.4]octane.

Molecular Properties

Compound Namebenzyl (4S)-1-oxa-7-azaspiro[3.4]octane-7-carboxylate;methanol;(4S)-1-oxa-7-azaspiro[3.4]octane
PubChem CID157316981
Molecular FormulaC21H32N2O5
Molecular Weight392.50 g/mol
Exact Mass392.23
IUPAC Namebenzyl (4S)-1-oxa-7-azaspiro[3.4]octane-7-carboxylate;methanol;(4S)-1-oxa-7-azaspiro[3.4]octane
SMILESC1C[C@]2(CCO2)CN1.CO.O=C(OCc1ccccc1)N1CC[C@]2(CCO2)C1
InChIInChI=1S/C14H17NO3.C6H11NO.CH4O/c16-13(17-10-12-4-2-1-3-5-12)15-8-6-14(11-15)7-9-18-14;1-3-7-5-6(1)2-4-8-6;1-2/h1-5H,6-11H2;7H,1-5H2;2H,1H3/t14-;6-;/m00./s1
InChIKeyBDSDRZTVYIKTJX-QBNOCWEYSA-N
XLogP1.94
TPSA80.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl (3R)-1-oxa-6-azaspiro[2.4]heptane-6-carboxylate
CID 97169066
benzyl 2,8-diazaspiro[4.5]decane-2-carboxylate
CID 66570416
benzyl 1-oxa-7-azaspiro[2.5]octane-7-carboxylate
CID 71649497
benzyl 3,3-dimethylpiperazine-1-carboxylate
CID 51358536
benzyl 4-hydroxy-4-methylpiperidine-1-carboxylate;methane;methanol;4-methylpiperidin-4-ol
CID 160875015
benzyl 2-hydroxy-5-oxa-8-azaspiro[3.5]nonane-8-carboxylate
CID 155010359
3-ethyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 63146599
benzyl 5,5-difluoro-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 135393291
benzyl 4-oxo-2,7-diazaspiro[4.4]nonane-2-carboxylate
CID 117272543
(3R)-3-methyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 71814981
ethyl 1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxylate
CID 97449218
4-O-benzyl 9-O-tert-butyl 10,10-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecane-4,9-dicarboxylate
CID 166543255

Frequently Asked Questions

What is the IUPAC name of benzyl (4S)-1-oxa-7-azaspiro[3.4]octane-7-carboxylate;methanol;(4S)-1-oxa-7-azaspiro[3.4]octane?
The IUPAC name of benzyl (4S)-1-oxa-7-azaspiro[3.4]octane-7-carboxylate;methanol;(4S)-1-oxa-7-azaspiro[3.4]octane (CID 157316981) is benzyl (4S)-1-oxa-7-azaspiro[3.4]octane-7-carboxylate;methanol;(4S)-1-oxa-7-azaspiro[3.4]octane.
What is the SMILES notation for benzyl (4S)-1-oxa-7-azaspiro[3.4]octane-7-carboxylate;methanol;(4S)-1-oxa-7-azaspiro[3.4]octane?
The canonical SMILES for benzyl (4S)-1-oxa-7-azaspiro[3.4]octane-7-carboxylate;methanol;(4S)-1-oxa-7-azaspiro[3.4]octane is C1C[C@]2(CCO2)CN1.CO.O=C(OCc1ccccc1)N1CC[C@]2(CCO2)C1.
What is the InChIKey of benzyl (4S)-1-oxa-7-azaspiro[3.4]octane-7-carboxylate;methanol;(4S)-1-oxa-7-azaspiro[3.4]octane?
The InChIKey is BDSDRZTVYIKTJX-QBNOCWEYSA-N. The full InChI is InChI=1S/C14H17NO3.C6H11NO.CH4O/c16-13(17-10-12-4-2-1-3-5-12)15-8-6-14(11-15)7-9-18-14;1-3-7-5-6(1)2-4-8-6;1-2/h1-5H,6-11H2;7H,1-5H2;2H,1H3/t14-;6-;/m00./s1.
What are the key properties of benzyl (4S)-1-oxa-7-azaspiro[3.4]octane-7-carboxylate;methanol;(4S)-1-oxa-7-azaspiro[3.4]octane?
benzyl (4S)-1-oxa-7-azaspiro[3.4]octane-7-carboxylate;methanol;(4S)-1-oxa-7-azaspiro[3.4]octane has a molecular weight of 392.50 g/mol, XLogP of 1.94, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4S)-1-oxa-7-azaspiro[3.4]octane-7-carboxylate;methanol;(4S)-1-oxa-7-azaspiro[3.4]octane is sourced from PubChem (CID 157316981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).