tert-butyl N-[(7R)-3-(chloromethyl)-2-[hydroxy-[(4-methoxyphenyl)methoxy]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]carbamate

C21H27ClN2O6S — CID 167100963

About tert-butyl N-[(7R)-3-(chloromethyl)-2-[hydroxy-[(4-methoxyphenyl)methoxy]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]carbamate

tert-butyl N-[(7R)-3-(chloromethyl)-2-[hydroxy-[(4-methoxyphenyl)methoxy]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]carbamate (PubChem CID 167100963) has the molecular formula C21H27ClN2O6S and a molecular weight of 470.98 g/mol. Its IUPAC name is tert-butyl N-[(7R)-3-(chloromethyl)-2-[hydroxy-[(4-methoxyphenyl)methoxy]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(7R)-3-(chloromethyl)-2-[hydroxy-[(4-methoxyphenyl)methoxy]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]carbamate
• PubChem CID: 167100963
• Molecular Formula: C21H27ClN2O6S
• Molecular Weight: 470.98 g/mol
• Exact Mass: 470.13
• IUPAC Name: tert-butyl N-[(7R)-3-(chloromethyl)-2-[hydroxy-[(4-methoxyphenyl)methoxy]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]carbamate
• SMILES: COc1ccc(COC(O)C2=C(CCl)CSC3[C@H](NC(=O)OC(C)(C)C)C(=O)N23)cc1
• InChI: InChI=1S/C21H27ClN2O6S/c1-21(2,3)30-20(27)23-15-17(25)24-16(13(9-22)11-31-18(15)24)19(26)29-10-12-5-7-14(28-4)8-6-12/h5-8,15,18-19,26H,9-11H2,1-4H3,(H,23,27)/t15-,18?,19?/m1/s1
• InChIKey: QCMGLIFOKAELHL-VNCLNFNDSA-N
• XLogP: 2.83
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.98
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(7R)-3-(chloromethyl)-2-[hydroxy-[(4-methoxyphenyl)methoxy]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]carbamate?

The IUPAC name of tert-butyl N-[(7R)-3-(chloromethyl)-2-[hydroxy-[(4-methoxyphenyl)methoxy]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]carbamate (CID 167100963) is tert-butyl N-[(7R)-3-(chloromethyl)-2-[hydroxy-[(4-methoxyphenyl)methoxy]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(7R)-3-(chloromethyl)-2-[hydroxy-[(4-methoxyphenyl)methoxy]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]carbamate?

The canonical SMILES for tert-butyl N-[(7R)-3-(chloromethyl)-2-[hydroxy-[(4-methoxyphenyl)methoxy]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]carbamate is COc1ccc(COC(O)C2=C(CCl)CSC3[C@H](NC(=O)OC(C)(C)C)C(=O)N23)cc1.

What is the InChIKey of tert-butyl N-[(7R)-3-(chloromethyl)-2-[hydroxy-[(4-methoxyphenyl)methoxy]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]carbamate?

The InChIKey is QCMGLIFOKAELHL-VNCLNFNDSA-N. The full InChI is InChI=1S/C21H27ClN2O6S/c1-21(2,3)30-20(27)23-15-17(25)24-16(13(9-22)11-31-18(15)24)19(26)29-10-12-5-7-14(28-4)8-6-12/h5-8,15,18-19,26H,9-11H2,1-4H3,(H,23,27)/t15-,18?,19?/m1/s1.

What are the key properties of tert-butyl N-[(7R)-3-(chloromethyl)-2-[hydroxy-[(4-methoxyphenyl)methoxy]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]carbamate?

tert-butyl N-[(7R)-3-(chloromethyl)-2-[hydroxy-[(4-methoxyphenyl)methoxy]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]carbamate has a molecular weight of 470.98 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(7R)-3-(chloromethyl)-2-[hydroxy-[(4-methoxyphenyl)methoxy]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]carbamate is sourced from PubChem (CID 167100963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).