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

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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).