benzyl 3-chloro-6-(1-hydroxyethyl)-6-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C17H18ClNO4 — CID 15136305

IUPACbenzyl 3-chloro-6-(1-hydroxyethyl)-6-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCC(O)C1(C)C(=O)N2C(C(=O)OCc3ccccc3)=C(Cl)CC21
InChIInChI=1S/C17H18ClNO4/c1-10(20)17(2)13-8-12(18)14(19(13)16(17)22)15(21)23-9-11-6-4-3-5-7-11/h3-7,10,13,20H,8-9H2,1-2H3
InChIKeyKTBHJHWPFQBPMV-UHFFFAOYSA-N
MW335.79 g/mol
LogP2.18
Rot. Bonds4

About benzyl 3-chloro-6-(1-hydroxyethyl)-6-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

benzyl 3-chloro-6-(1-hydroxyethyl)-6-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 15136305) has the molecular formula C17H18ClNO4 and a molecular weight of 335.79 g/mol. Its IUPAC name is benzyl 3-chloro-6-(1-hydroxyethyl)-6-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Namebenzyl 3-chloro-6-(1-hydroxyethyl)-6-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID15136305
Molecular FormulaC17H18ClNO4
Molecular Weight335.79 g/mol
Exact Mass335.09
IUPAC Namebenzyl 3-chloro-6-(1-hydroxyethyl)-6-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCC(O)C1(C)C(=O)N2C(C(=O)OCc3ccccc3)=C(Cl)CC21
InChIInChI=1S/C17H18ClNO4/c1-10(20)17(2)13-8-12(18)14(19(13)16(17)22)15(21)23-9-11-6-4-3-5-7-11/h3-7,10,13,20H,8-9H2,1-2H3
InChIKeyKTBHJHWPFQBPMV-UHFFFAOYSA-N
XLogP2.18
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.79
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze benzyl 3-chloro-6-(1-hydroxyethyl)-6-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate with MolForge

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Related Compounds

benzyl 1-[(1S)-1-hydroxyethyl]cyclopropane-1-carboxylate
CID 171991539
benzyl 3-[2-(dimethylamino)ethylsulfanyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 15614706
benzyl (1S,5S,8aS,8bR)-1-[(1R)-1-hydroxyethyl]-5-methoxy-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate
CID 10894009
benzyl (5R,8aS,8bS)-5-methoxy-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate
CID 10758580
benzyl (5R)-7-oxo-3-(2-oxoethyl)-4-oxa-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 123501088
benzyl (6R,7S)-7-chloro-3-methyl-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 14315408
benzyl 4-(3-oxopentan-2-yl)piperazine-1-carboxylate
CID 90862168
benzyl (4S)-2-amino-4-(4-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 1005899
benzyl 7-amino-3-(chloromethyl)-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 57168769
benzyl 3-(azocan-1-yl)-2-methylpropanoate
CID 106484232
benzyl (5S)-3-oxo-5-propan-2-yl-1,2-oxazolidine-2-carboxylate
CID 11288508
benzyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(4-methylphenyl)sulfonyloxy-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 139645813

Frequently Asked Questions

What is the IUPAC name of benzyl 3-chloro-6-(1-hydroxyethyl)-6-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of benzyl 3-chloro-6-(1-hydroxyethyl)-6-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 15136305) is benzyl 3-chloro-6-(1-hydroxyethyl)-6-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for benzyl 3-chloro-6-(1-hydroxyethyl)-6-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for benzyl 3-chloro-6-(1-hydroxyethyl)-6-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CC(O)C1(C)C(=O)N2C(C(=O)OCc3ccccc3)=C(Cl)CC21.
What is the InChIKey of benzyl 3-chloro-6-(1-hydroxyethyl)-6-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is KTBHJHWPFQBPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO4/c1-10(20)17(2)13-8-12(18)14(19(13)16(17)22)15(21)23-9-11-6-4-3-5-7-11/h3-7,10,13,20H,8-9H2,1-2H3.
What are the key properties of benzyl 3-chloro-6-(1-hydroxyethyl)-6-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
benzyl 3-chloro-6-(1-hydroxyethyl)-6-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 335.79 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-chloro-6-(1-hydroxyethyl)-6-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 15136305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).