tert-butyl N-[3-chloro-5-[2-tri(propan-2-yl)silylethynyl]phenyl]-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]carbamate

C31H45ClN2O3Si — CID 138984300

About tert-butyl N-[3-chloro-5-[2-tri(propan-2-yl)silylethynyl]phenyl]-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]carbamate

tert-butyl N-[3-chloro-5-[2-tri(propan-2-yl)silylethynyl]phenyl]-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]carbamate (PubChem CID 138984300) has the molecular formula C31H45ClN2O3Si and a molecular weight of 557.25 g/mol. Its IUPAC name is tert-butyl N-[3-chloro-5-[2-tri(propan-2-yl)silylethynyl]phenyl]-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-chloro-5-[2-tri(propan-2-yl)silylethynyl]phenyl]-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]carbamate
• PubChem CID: 138984300
• Molecular Formula: C31H45ClN2O3Si
• Molecular Weight: 557.25 g/mol
• Exact Mass: 556.29
• IUPAC Name: tert-butyl N-[3-chloro-5-[2-tri(propan-2-yl)silylethynyl]phenyl]-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]carbamate
• SMILES: COc1c(C)cnc(CN(C(=O)OC(C)(C)C)c2cc(Cl)cc(C#C[Si](C(C)C)(C(C)C)C(C)C)c2)c1C
• InChI: InChI=1S/C31H45ClN2O3Si/c1-20(2)38(21(3)4,22(5)6)14-13-25-15-26(32)17-27(16-25)34(30(35)37-31(9,10)11)19-28-24(8)29(36-12)23(7)18-33-28/h15-18,20-22H,19H2,1-12H3
• InChIKey: ZKJVQSZRUSMYLB-UHFFFAOYSA-N
• XLogP: 8.87
• TPSA: 51.66 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.25
LogP ≤ 5	8.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-chloro-5-[2-tri(propan-2-yl)silylethynyl]phenyl]-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]carbamate?

The IUPAC name of tert-butyl N-[3-chloro-5-[2-tri(propan-2-yl)silylethynyl]phenyl]-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]carbamate (CID 138984300) is tert-butyl N-[3-chloro-5-[2-tri(propan-2-yl)silylethynyl]phenyl]-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-chloro-5-[2-tri(propan-2-yl)silylethynyl]phenyl]-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]carbamate?

The canonical SMILES for tert-butyl N-[3-chloro-5-[2-tri(propan-2-yl)silylethynyl]phenyl]-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]carbamate is COc1c(C)cnc(CN(C(=O)OC(C)(C)C)c2cc(Cl)cc(C#C[Si](C(C)C)(C(C)C)C(C)C)c2)c1C.

What is the InChIKey of tert-butyl N-[3-chloro-5-[2-tri(propan-2-yl)silylethynyl]phenyl]-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]carbamate?

The InChIKey is ZKJVQSZRUSMYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45ClN2O3Si/c1-20(2)38(21(3)4,22(5)6)14-13-25-15-26(32)17-27(16-25)34(30(35)37-31(9,10)11)19-28-24(8)29(36-12)23(7)18-33-28/h15-18,20-22H,19H2,1-12H3.

What are the key properties of tert-butyl N-[3-chloro-5-[2-tri(propan-2-yl)silylethynyl]phenyl]-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]carbamate?

tert-butyl N-[3-chloro-5-[2-tri(propan-2-yl)silylethynyl]phenyl]-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]carbamate has a molecular weight of 557.25 g/mol, XLogP of 8.87, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-chloro-5-[2-tri(propan-2-yl)silylethynyl]phenyl]-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]carbamate is sourced from PubChem (CID 138984300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).