(4-methoxyphenyl)methyl (2S,5R,6R)-6-chloro-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C16H18ClNO5S — CID 54566790

IUPAC(4-methoxyphenyl)methyl (2S,5R,6R)-6-chloro-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCOc1ccc(COC(=O)[C@@H]2N3C(=O)[C@@H](Cl)[C@H]3S(=O)C2(C)C)cc1
InChIInChI=1S/C16H18ClNO5S/c1-16(2)12(18-13(19)11(17)14(18)24(16)21)15(20)23-8-9-4-6-10(22-3)7-5-9/h4-7,11-12,14H,8H2,1-3H3/t11-,12+,14-,24?/m1/s1
InChIKeyZUJVPVSUUVRQFQ-WQRUCBPWSA-N
MW371.84 g/mol
LogP1.42
Rot. Bonds4

About (4-methoxyphenyl)methyl (2S,5R,6R)-6-chloro-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

(4-methoxyphenyl)methyl (2S,5R,6R)-6-chloro-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 54566790) has the molecular formula C16H18ClNO5S and a molecular weight of 371.84 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (2S,5R,6R)-6-chloro-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl (2S,5R,6R)-6-chloro-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID54566790
Molecular FormulaC16H18ClNO5S
Molecular Weight371.84 g/mol
Exact Mass371.06
IUPAC Name(4-methoxyphenyl)methyl (2S,5R,6R)-6-chloro-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCOc1ccc(COC(=O)[C@@H]2N3C(=O)[C@@H](Cl)[C@H]3S(=O)C2(C)C)cc1
InChIInChI=1S/C16H18ClNO5S/c1-16(2)12(18-13(19)11(17)14(18)24(16)21)15(20)23-8-9-4-6-10(22-3)7-5-9/h4-7,11-12,14H,8H2,1-3H3/t11-,12+,14-,24?/m1/s1
InChIKeyZUJVPVSUUVRQFQ-WQRUCBPWSA-N
XLogP1.42
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.84
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4-methoxyphenyl)methyl (2S,5R,6R)-6-chloro-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (2S,5R,6R)-6-chloro-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of (4-methoxyphenyl)methyl (2S,5R,6R)-6-chloro-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 54566790) is (4-methoxyphenyl)methyl (2S,5R,6R)-6-chloro-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for (4-methoxyphenyl)methyl (2S,5R,6R)-6-chloro-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for (4-methoxyphenyl)methyl (2S,5R,6R)-6-chloro-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is COc1ccc(COC(=O)[C@@H]2N3C(=O)[C@@H](Cl)[C@H]3S(=O)C2(C)C)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl (2S,5R,6R)-6-chloro-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is ZUJVPVSUUVRQFQ-WQRUCBPWSA-N. The full InChI is InChI=1S/C16H18ClNO5S/c1-16(2)12(18-13(19)11(17)14(18)24(16)21)15(20)23-8-9-4-6-10(22-3)7-5-9/h4-7,11-12,14H,8H2,1-3H3/t11-,12+,14-,24?/m1/s1.
What are the key properties of (4-methoxyphenyl)methyl (2S,5R,6R)-6-chloro-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
(4-methoxyphenyl)methyl (2S,5R,6R)-6-chloro-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 371.84 g/mol, XLogP of 1.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl (2S,5R,6R)-6-chloro-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 54566790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).