(4-methoxyphenyl)methyl (6S)-7-amino-3-(chloromethyl)-6-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-4-carboxylate

C17H19ClN2O4S — CID 57149582

IUPAC(4-methoxyphenyl)methyl (6S)-7-amino-3-(chloromethyl)-6-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-4-carboxylate
SMILESCOc1ccc(COC(=O)C2=C(CCl)CN3C(=O)C(N)[C@]3(C)S2)cc1
InChIInChI=1S/C17H19ClN2O4S/c1-17-14(19)15(21)20(17)8-11(7-18)13(25-17)16(22)24-9-10-3-5-12(23-2)6-4-10/h3-6,14H,7-9,19H2,1-2H3/t14?,17-/m0/s1
InChIKeyCDQTVPJWLHWVIW-JRZJBTRGSA-N
MW382.87 g/mol
LogP1.86
Rot. Bonds5

About (4-methoxyphenyl)methyl (6S)-7-amino-3-(chloromethyl)-6-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-4-carboxylate

(4-methoxyphenyl)methyl (6S)-7-amino-3-(chloromethyl)-6-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-4-carboxylate (PubChem CID 57149582) has the molecular formula C17H19ClN2O4S and a molecular weight of 382.87 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (6S)-7-amino-3-(chloromethyl)-6-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-4-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl (6S)-7-amino-3-(chloromethyl)-6-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-4-carboxylate
PubChem CID57149582
Molecular FormulaC17H19ClN2O4S
Molecular Weight382.87 g/mol
Exact Mass382.08
IUPAC Name(4-methoxyphenyl)methyl (6S)-7-amino-3-(chloromethyl)-6-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-4-carboxylate
SMILESCOc1ccc(COC(=O)C2=C(CCl)CN3C(=O)C(N)[C@]3(C)S2)cc1
InChIInChI=1S/C17H19ClN2O4S/c1-17-14(19)15(21)20(17)8-11(7-18)13(25-17)16(22)24-9-10-3-5-12(23-2)6-4-10/h3-6,14H,7-9,19H2,1-2H3/t14?,17-/m0/s1
InChIKeyCDQTVPJWLHWVIW-JRZJBTRGSA-N
XLogP1.86
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.87
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (6S)-7-amino-3-(chloromethyl)-6-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-4-carboxylate?
The IUPAC name of (4-methoxyphenyl)methyl (6S)-7-amino-3-(chloromethyl)-6-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-4-carboxylate (CID 57149582) is (4-methoxyphenyl)methyl (6S)-7-amino-3-(chloromethyl)-6-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-4-carboxylate.
What is the SMILES notation for (4-methoxyphenyl)methyl (6S)-7-amino-3-(chloromethyl)-6-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-4-carboxylate?
The canonical SMILES for (4-methoxyphenyl)methyl (6S)-7-amino-3-(chloromethyl)-6-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-4-carboxylate is COc1ccc(COC(=O)C2=C(CCl)CN3C(=O)C(N)[C@]3(C)S2)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl (6S)-7-amino-3-(chloromethyl)-6-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-4-carboxylate?
The InChIKey is CDQTVPJWLHWVIW-JRZJBTRGSA-N. The full InChI is InChI=1S/C17H19ClN2O4S/c1-17-14(19)15(21)20(17)8-11(7-18)13(25-17)16(22)24-9-10-3-5-12(23-2)6-4-10/h3-6,14H,7-9,19H2,1-2H3/t14?,17-/m0/s1.
What are the key properties of (4-methoxyphenyl)methyl (6S)-7-amino-3-(chloromethyl)-6-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-4-carboxylate?
(4-methoxyphenyl)methyl (6S)-7-amino-3-(chloromethyl)-6-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-4-carboxylate has a molecular weight of 382.87 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl (6S)-7-amino-3-(chloromethyl)-6-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-4-carboxylate is sourced from PubChem (CID 57149582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).