ethyl (4S)-2-methyl-4-(1-methylidene-3-oxoisoindol-2-yl)-3-oxo-2-azabicyclo[5.1.0]octane-8-carboxylate

C20H22N2O4 — CID 146941965

IUPACethyl (4S)-2-methyl-4-(1-methylidene-3-oxoisoindol-2-yl)-3-oxo-2-azabicyclo[5.1.0]octane-8-carboxylate
SMILESC=C1c2ccccc2C(=O)N1[C@H]1CCC2C(C(=O)OCC)C2N(C)C1=O
InChIInChI=1S/C20H22N2O4/c1-4-26-20(25)16-14-9-10-15(19(24)21(3)17(14)16)22-11(2)12-7-5-6-8-13(12)18(22)23/h5-8,14-17H,2,4,9-10H2,1,3H3/t14?,15-,16?,17?/m0/s1
InChIKeyAHAUOVOCRXNXLO-YSURMTKTSA-N
MW354.41 g/mol
LogP1.91
Rot. Bonds3

About ethyl (4S)-2-methyl-4-(1-methylidene-3-oxoisoindol-2-yl)-3-oxo-2-azabicyclo[5.1.0]octane-8-carboxylate

ethyl (4S)-2-methyl-4-(1-methylidene-3-oxoisoindol-2-yl)-3-oxo-2-azabicyclo[5.1.0]octane-8-carboxylate (PubChem CID 146941965) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is ethyl (4S)-2-methyl-4-(1-methylidene-3-oxoisoindol-2-yl)-3-oxo-2-azabicyclo[5.1.0]octane-8-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-2-methyl-4-(1-methylidene-3-oxoisoindol-2-yl)-3-oxo-2-azabicyclo[5.1.0]octane-8-carboxylate
PubChem CID146941965
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Nameethyl (4S)-2-methyl-4-(1-methylidene-3-oxoisoindol-2-yl)-3-oxo-2-azabicyclo[5.1.0]octane-8-carboxylate
SMILESC=C1c2ccccc2C(=O)N1[C@H]1CCC2C(C(=O)OCC)C2N(C)C1=O
InChIInChI=1S/C20H22N2O4/c1-4-26-20(25)16-14-9-10-15(19(24)21(3)17(14)16)22-11(2)12-7-5-6-8-13(12)18(22)23/h5-8,14-17H,2,4,9-10H2,1,3H3/t14?,15-,16?,17?/m0/s1
InChIKeyAHAUOVOCRXNXLO-YSURMTKTSA-N
XLogP1.91
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl (4S)-2-methyl-4-(1-methylidene-3-oxoisoindol-2-yl)-3-oxo-2-azabicyclo[5.1.0]octane-8-carboxylate with MolForge

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Related Compounds

2-(2-amino-4-ethoxycyclobutyl)-3-methylideneisoindol-1-one
CID 66194764
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ethyl (3S,6R,9aS)-6-(1,3-dioxoisoindol-2-yl)-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxylate
CID 54046876
3-methylidene-2-(4-oxocyclohexyl)isoindol-1-one
CID 79672188
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CID 92522808
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CID 13338741
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CID 55748074
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CID 70138302
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CID 10488912
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CID 14031444
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CID 174392547

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-2-methyl-4-(1-methylidene-3-oxoisoindol-2-yl)-3-oxo-2-azabicyclo[5.1.0]octane-8-carboxylate?
The IUPAC name of ethyl (4S)-2-methyl-4-(1-methylidene-3-oxoisoindol-2-yl)-3-oxo-2-azabicyclo[5.1.0]octane-8-carboxylate (CID 146941965) is ethyl (4S)-2-methyl-4-(1-methylidene-3-oxoisoindol-2-yl)-3-oxo-2-azabicyclo[5.1.0]octane-8-carboxylate.
What is the SMILES notation for ethyl (4S)-2-methyl-4-(1-methylidene-3-oxoisoindol-2-yl)-3-oxo-2-azabicyclo[5.1.0]octane-8-carboxylate?
The canonical SMILES for ethyl (4S)-2-methyl-4-(1-methylidene-3-oxoisoindol-2-yl)-3-oxo-2-azabicyclo[5.1.0]octane-8-carboxylate is C=C1c2ccccc2C(=O)N1[C@H]1CCC2C(C(=O)OCC)C2N(C)C1=O.
What is the InChIKey of ethyl (4S)-2-methyl-4-(1-methylidene-3-oxoisoindol-2-yl)-3-oxo-2-azabicyclo[5.1.0]octane-8-carboxylate?
The InChIKey is AHAUOVOCRXNXLO-YSURMTKTSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-4-26-20(25)16-14-9-10-15(19(24)21(3)17(14)16)22-11(2)12-7-5-6-8-13(12)18(22)23/h5-8,14-17H,2,4,9-10H2,1,3H3/t14?,15-,16?,17?/m0/s1.
What are the key properties of ethyl (4S)-2-methyl-4-(1-methylidene-3-oxoisoindol-2-yl)-3-oxo-2-azabicyclo[5.1.0]octane-8-carboxylate?
ethyl (4S)-2-methyl-4-(1-methylidene-3-oxoisoindol-2-yl)-3-oxo-2-azabicyclo[5.1.0]octane-8-carboxylate has a molecular weight of 354.41 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-2-methyl-4-(1-methylidene-3-oxoisoindol-2-yl)-3-oxo-2-azabicyclo[5.1.0]octane-8-carboxylate is sourced from PubChem (CID 146941965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).