benzyl 1-[(6S,7S)-2,2-dimethyl-5-methylidene-8-oxo-3-oxa-1-azabicyclo[4.2.0]octan-7-yl]ethyl carbonate

C19H23NO5 — CID 67919462

IUPACbenzyl 1-[(6S,7S)-2,2-dimethyl-5-methylidene-8-oxo-3-oxa-1-azabicyclo[4.2.0]octan-7-yl]ethyl carbonate
SMILESC=C1COC(C)(C)N2C(=O)[C@H](C(C)OC(=O)OCc3ccccc3)[C@@H]12
InChIInChI=1S/C19H23NO5/c1-12-10-24-19(3,4)20-16(12)15(17(20)21)13(2)25-18(22)23-11-14-8-6-5-7-9-14/h5-9,13,15-16H,1,10-11H2,2-4H3/t13?,15-,16-/m1/s1
InChIKeyNKLIECAVCDLJBO-GNHXQJIDSA-N
MW345.40 g/mol
LogP2.88
Rot. Bonds4

About benzyl 1-[(6S,7S)-2,2-dimethyl-5-methylidene-8-oxo-3-oxa-1-azabicyclo[4.2.0]octan-7-yl]ethyl carbonate

benzyl 1-[(6S,7S)-2,2-dimethyl-5-methylidene-8-oxo-3-oxa-1-azabicyclo[4.2.0]octan-7-yl]ethyl carbonate (PubChem CID 67919462) has the molecular formula C19H23NO5 and a molecular weight of 345.40 g/mol. Its IUPAC name is benzyl 1-[(6S,7S)-2,2-dimethyl-5-methylidene-8-oxo-3-oxa-1-azabicyclo[4.2.0]octan-7-yl]ethyl carbonate.

Molecular Properties

Compound Namebenzyl 1-[(6S,7S)-2,2-dimethyl-5-methylidene-8-oxo-3-oxa-1-azabicyclo[4.2.0]octan-7-yl]ethyl carbonate
PubChem CID67919462
Molecular FormulaC19H23NO5
Molecular Weight345.40 g/mol
Exact Mass345.16
IUPAC Namebenzyl 1-[(6S,7S)-2,2-dimethyl-5-methylidene-8-oxo-3-oxa-1-azabicyclo[4.2.0]octan-7-yl]ethyl carbonate
SMILESC=C1COC(C)(C)N2C(=O)[C@H](C(C)OC(=O)OCc3ccccc3)[C@@H]12
InChIInChI=1S/C19H23NO5/c1-12-10-24-19(3,4)20-16(12)15(17(20)21)13(2)25-18(22)23-11-14-8-6-5-7-9-14/h5-9,13,15-16H,1,10-11H2,2-4H3/t13?,15-,16-/m1/s1
InChIKeyNKLIECAVCDLJBO-GNHXQJIDSA-N
XLogP2.88
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 1-[(6S,7S)-2,2-dimethyl-5-methylidene-8-oxo-3-oxa-1-azabicyclo[4.2.0]octan-7-yl]ethyl carbonate?
The IUPAC name of benzyl 1-[(6S,7S)-2,2-dimethyl-5-methylidene-8-oxo-3-oxa-1-azabicyclo[4.2.0]octan-7-yl]ethyl carbonate (CID 67919462) is benzyl 1-[(6S,7S)-2,2-dimethyl-5-methylidene-8-oxo-3-oxa-1-azabicyclo[4.2.0]octan-7-yl]ethyl carbonate.
What is the SMILES notation for benzyl 1-[(6S,7S)-2,2-dimethyl-5-methylidene-8-oxo-3-oxa-1-azabicyclo[4.2.0]octan-7-yl]ethyl carbonate?
The canonical SMILES for benzyl 1-[(6S,7S)-2,2-dimethyl-5-methylidene-8-oxo-3-oxa-1-azabicyclo[4.2.0]octan-7-yl]ethyl carbonate is C=C1COC(C)(C)N2C(=O)[C@H](C(C)OC(=O)OCc3ccccc3)[C@@H]12.
What is the InChIKey of benzyl 1-[(6S,7S)-2,2-dimethyl-5-methylidene-8-oxo-3-oxa-1-azabicyclo[4.2.0]octan-7-yl]ethyl carbonate?
The InChIKey is NKLIECAVCDLJBO-GNHXQJIDSA-N. The full InChI is InChI=1S/C19H23NO5/c1-12-10-24-19(3,4)20-16(12)15(17(20)21)13(2)25-18(22)23-11-14-8-6-5-7-9-14/h5-9,13,15-16H,1,10-11H2,2-4H3/t13?,15-,16-/m1/s1.
What are the key properties of benzyl 1-[(6S,7S)-2,2-dimethyl-5-methylidene-8-oxo-3-oxa-1-azabicyclo[4.2.0]octan-7-yl]ethyl carbonate?
benzyl 1-[(6S,7S)-2,2-dimethyl-5-methylidene-8-oxo-3-oxa-1-azabicyclo[4.2.0]octan-7-yl]ethyl carbonate has a molecular weight of 345.40 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-[(6S,7S)-2,2-dimethyl-5-methylidene-8-oxo-3-oxa-1-azabicyclo[4.2.0]octan-7-yl]ethyl carbonate is sourced from PubChem (CID 67919462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).