benzhydryl (2R,4S)-7-(1,3-dioxoisoindol-2-yl)-4-methoxy-8-oxo-3-oxa-1-azabicyclo[4.2.0]octane-2-carboxylate

C29H24N2O7 — CID 70596656

IUPACbenzhydryl (2R,4S)-7-(1,3-dioxoisoindol-2-yl)-4-methoxy-8-oxo-3-oxa-1-azabicyclo[4.2.0]octane-2-carboxylate
SMILESCO[C@@H]1CC2C(N3C(=O)c4ccccc4C3=O)C(=O)N2[C@@H](C(=O)OC(c2ccccc2)c2ccccc2)O1
InChIInChI=1S/C29H24N2O7/c1-36-22-16-21-23(31-25(32)19-14-8-9-15-20(19)26(31)33)27(34)30(21)28(37-22)29(35)38-24(17-10-4-2-5-11-17)18-12-6-3-7-13-18/h2-15,21-24,28H,16H2,1H3/t21?,22-,23?,28+/m0/s1
InChIKeyVVHCMLYHZLLRAY-WWHCGVQESA-N
MW512.52 g/mol
LogP2.91
Rot. Bonds6

About benzhydryl (2R,4S)-7-(1,3-dioxoisoindol-2-yl)-4-methoxy-8-oxo-3-oxa-1-azabicyclo[4.2.0]octane-2-carboxylate

benzhydryl (2R,4S)-7-(1,3-dioxoisoindol-2-yl)-4-methoxy-8-oxo-3-oxa-1-azabicyclo[4.2.0]octane-2-carboxylate (PubChem CID 70596656) has the molecular formula C29H24N2O7 and a molecular weight of 512.52 g/mol. Its IUPAC name is benzhydryl (2R,4S)-7-(1,3-dioxoisoindol-2-yl)-4-methoxy-8-oxo-3-oxa-1-azabicyclo[4.2.0]octane-2-carboxylate.

Molecular Properties

Compound Namebenzhydryl (2R,4S)-7-(1,3-dioxoisoindol-2-yl)-4-methoxy-8-oxo-3-oxa-1-azabicyclo[4.2.0]octane-2-carboxylate
PubChem CID70596656
Molecular FormulaC29H24N2O7
Molecular Weight512.52 g/mol
Exact Mass512.16
IUPAC Namebenzhydryl (2R,4S)-7-(1,3-dioxoisoindol-2-yl)-4-methoxy-8-oxo-3-oxa-1-azabicyclo[4.2.0]octane-2-carboxylate
SMILESCO[C@@H]1CC2C(N3C(=O)c4ccccc4C3=O)C(=O)N2[C@@H](C(=O)OC(c2ccccc2)c2ccccc2)O1
InChIInChI=1S/C29H24N2O7/c1-36-22-16-21-23(31-25(32)19-14-8-9-15-20(19)26(31)33)27(34)30(21)28(37-22)29(35)38-24(17-10-4-2-5-11-17)18-12-6-3-7-13-18/h2-15,21-24,28H,16H2,1H3/t21?,22-,23?,28+/m0/s1
InChIKeyVVHCMLYHZLLRAY-WWHCGVQESA-N
XLogP2.91
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.52
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzhydryl (2R,4S)-7-(1,3-dioxoisoindol-2-yl)-4-methoxy-8-oxo-3-oxa-1-azabicyclo[4.2.0]octane-2-carboxylate?
The IUPAC name of benzhydryl (2R,4S)-7-(1,3-dioxoisoindol-2-yl)-4-methoxy-8-oxo-3-oxa-1-azabicyclo[4.2.0]octane-2-carboxylate (CID 70596656) is benzhydryl (2R,4S)-7-(1,3-dioxoisoindol-2-yl)-4-methoxy-8-oxo-3-oxa-1-azabicyclo[4.2.0]octane-2-carboxylate.
What is the SMILES notation for benzhydryl (2R,4S)-7-(1,3-dioxoisoindol-2-yl)-4-methoxy-8-oxo-3-oxa-1-azabicyclo[4.2.0]octane-2-carboxylate?
The canonical SMILES for benzhydryl (2R,4S)-7-(1,3-dioxoisoindol-2-yl)-4-methoxy-8-oxo-3-oxa-1-azabicyclo[4.2.0]octane-2-carboxylate is CO[C@@H]1CC2C(N3C(=O)c4ccccc4C3=O)C(=O)N2[C@@H](C(=O)OC(c2ccccc2)c2ccccc2)O1.
What is the InChIKey of benzhydryl (2R,4S)-7-(1,3-dioxoisoindol-2-yl)-4-methoxy-8-oxo-3-oxa-1-azabicyclo[4.2.0]octane-2-carboxylate?
The InChIKey is VVHCMLYHZLLRAY-WWHCGVQESA-N. The full InChI is InChI=1S/C29H24N2O7/c1-36-22-16-21-23(31-25(32)19-14-8-9-15-20(19)26(31)33)27(34)30(21)28(37-22)29(35)38-24(17-10-4-2-5-11-17)18-12-6-3-7-13-18/h2-15,21-24,28H,16H2,1H3/t21?,22-,23?,28+/m0/s1.
What are the key properties of benzhydryl (2R,4S)-7-(1,3-dioxoisoindol-2-yl)-4-methoxy-8-oxo-3-oxa-1-azabicyclo[4.2.0]octane-2-carboxylate?
benzhydryl (2R,4S)-7-(1,3-dioxoisoindol-2-yl)-4-methoxy-8-oxo-3-oxa-1-azabicyclo[4.2.0]octane-2-carboxylate has a molecular weight of 512.52 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (2R,4S)-7-(1,3-dioxoisoindol-2-yl)-4-methoxy-8-oxo-3-oxa-1-azabicyclo[4.2.0]octane-2-carboxylate is sourced from PubChem (CID 70596656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).