benzyl (3-phenyl-1-oxa-2,9-diazaspiro[4.6]undec-3-en-9-yl) carbonate

C22H24N2O4 — CID 90814915

IUPACbenzyl (3-phenyl-1-oxa-2,9-diazaspiro[4.6]undec-3-en-9-yl) carbonate
SMILESO=C(OCc1ccccc1)ON1CCCC2(C=C(c3ccccc3)NO2)CC1
InChIInChI=1S/C22H24N2O4/c25-21(26-17-18-8-3-1-4-9-18)27-24-14-7-12-22(13-15-24)16-20(23-28-22)19-10-5-2-6-11-19/h1-6,8-11,16,23H,7,12-15,17H2
InChIKeyBBRWJFBRGYIPAZ-UHFFFAOYSA-N
MW380.44 g/mol
LogP4.06
Rot. Bonds4

About benzyl (3-phenyl-1-oxa-2,9-diazaspiro[4.6]undec-3-en-9-yl) carbonate

benzyl (3-phenyl-1-oxa-2,9-diazaspiro[4.6]undec-3-en-9-yl) carbonate (PubChem CID 90814915) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is benzyl (3-phenyl-1-oxa-2,9-diazaspiro[4.6]undec-3-en-9-yl) carbonate.

Molecular Properties

Compound Namebenzyl (3-phenyl-1-oxa-2,9-diazaspiro[4.6]undec-3-en-9-yl) carbonate
PubChem CID90814915
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Namebenzyl (3-phenyl-1-oxa-2,9-diazaspiro[4.6]undec-3-en-9-yl) carbonate
SMILESO=C(OCc1ccccc1)ON1CCCC2(C=C(c3ccccc3)NO2)CC1
InChIInChI=1S/C22H24N2O4/c25-21(26-17-18-8-3-1-4-9-18)27-24-14-7-12-22(13-15-24)16-20(23-28-22)19-10-5-2-6-11-19/h1-6,8-11,16,23H,7,12-15,17H2
InChIKeyBBRWJFBRGYIPAZ-UHFFFAOYSA-N
XLogP4.06
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl (3-phenyl-1-oxa-2,9-diazaspiro[4.6]undec-3-en-9-yl) carbonate?
The IUPAC name of benzyl (3-phenyl-1-oxa-2,9-diazaspiro[4.6]undec-3-en-9-yl) carbonate (CID 90814915) is benzyl (3-phenyl-1-oxa-2,9-diazaspiro[4.6]undec-3-en-9-yl) carbonate.
What is the SMILES notation for benzyl (3-phenyl-1-oxa-2,9-diazaspiro[4.6]undec-3-en-9-yl) carbonate?
The canonical SMILES for benzyl (3-phenyl-1-oxa-2,9-diazaspiro[4.6]undec-3-en-9-yl) carbonate is O=C(OCc1ccccc1)ON1CCCC2(C=C(c3ccccc3)NO2)CC1.
What is the InChIKey of benzyl (3-phenyl-1-oxa-2,9-diazaspiro[4.6]undec-3-en-9-yl) carbonate?
The InChIKey is BBRWJFBRGYIPAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4/c25-21(26-17-18-8-3-1-4-9-18)27-24-14-7-12-22(13-15-24)16-20(23-28-22)19-10-5-2-6-11-19/h1-6,8-11,16,23H,7,12-15,17H2.
What are the key properties of benzyl (3-phenyl-1-oxa-2,9-diazaspiro[4.6]undec-3-en-9-yl) carbonate?
benzyl (3-phenyl-1-oxa-2,9-diazaspiro[4.6]undec-3-en-9-yl) carbonate has a molecular weight of 380.44 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3-phenyl-1-oxa-2,9-diazaspiro[4.6]undec-3-en-9-yl) carbonate is sourced from PubChem (CID 90814915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).