methyl (4S)-6-(1-methoxyethyl)-3,4-dimethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C13H19NO4 — CID 59942619

IUPACmethyl (4S)-6-(1-methoxyethyl)-3,4-dimethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(C)[C@H](C)C2C(C(C)OC)C(=O)N12
InChIInChI=1S/C13H19NO4/c1-6-7(2)11(13(16)18-5)14-10(6)9(12(14)15)8(3)17-4/h6,8-10H,1-5H3/t6-,8?,9?,10?/m0/s1
InChIKeyGNRJUQZFGROJTQ-OAEOSPOYSA-N
MW253.30 g/mol
LogP0.94
Rot. Bonds3

About methyl (4S)-6-(1-methoxyethyl)-3,4-dimethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

methyl (4S)-6-(1-methoxyethyl)-3,4-dimethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 59942619) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is methyl (4S)-6-(1-methoxyethyl)-3,4-dimethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-6-(1-methoxyethyl)-3,4-dimethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID59942619
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Namemethyl (4S)-6-(1-methoxyethyl)-3,4-dimethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(C)[C@H](C)C2C(C(C)OC)C(=O)N12
InChIInChI=1S/C13H19NO4/c1-6-7(2)11(13(16)18-5)14-10(6)9(12(14)15)8(3)17-4/h6,8-10H,1-5H3/t6-,8?,9?,10?/m0/s1
InChIKeyGNRJUQZFGROJTQ-OAEOSPOYSA-N
XLogP0.94
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (4S)-6-(1-methoxyethyl)-3,4-dimethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate with MolForge

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Related Compounds

methyl (4R)-6-(1-hydroxyethyl)-3-methoxy-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 59969693
6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,4-dimethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67908531
methyl (4R)-6-(1-hydroxyethyl)-3-[5-(1-hydroxyethyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 59936383
methyl (5R)-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 154479755
methyl (6R,7S)-3-methyl-7-[(1R)-1-methylsulfonyloxyethyl]-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 18602613
methyl 3-bromo-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70553435
(4R,5S,6S)-6-(1-hydroxyethyl)-3-(2-methoxy-2-oxoethyl)sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 138675187
phosphanyl (4R)-3-bis(phosphanyloxy)phosphoryloxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 130270813
methyl (4R,5S,6S)-3-(1-benzylazetidin-3-yl)sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 58266296
prop-2-enyl (4S,5R,6S)-4-methyl-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-3-(sulfanylmethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 164848391
(4R,5S,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-3-methylsulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22851424
CID 89126633
CID 89126633

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-6-(1-methoxyethyl)-3,4-dimethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of methyl (4S)-6-(1-methoxyethyl)-3,4-dimethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 59942619) is methyl (4S)-6-(1-methoxyethyl)-3,4-dimethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for methyl (4S)-6-(1-methoxyethyl)-3,4-dimethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for methyl (4S)-6-(1-methoxyethyl)-3,4-dimethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is COC(=O)C1=C(C)[C@H](C)C2C(C(C)OC)C(=O)N12.
What is the InChIKey of methyl (4S)-6-(1-methoxyethyl)-3,4-dimethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is GNRJUQZFGROJTQ-OAEOSPOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-6-7(2)11(13(16)18-5)14-10(6)9(12(14)15)8(3)17-4/h6,8-10H,1-5H3/t6-,8?,9?,10?/m0/s1.
What are the key properties of methyl (4S)-6-(1-methoxyethyl)-3,4-dimethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
methyl (4S)-6-(1-methoxyethyl)-3,4-dimethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 253.30 g/mol, XLogP of 0.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-6-(1-methoxyethyl)-3,4-dimethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 59942619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).