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Tert-butyl formate;7-[6-[(2-chloro-4-isocyanophenyl)methyl]-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane

C25H31ClN4O4 — CID 159417379

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACtert-butyl formate;7-[6-[(2-chloro-4-isocyanophenyl)methyl]-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane
SMILESCC(C)(C)OC=O.[C-]#[N+]c1ccc(Cc2ncnc(OC3CC4COCC(C3)N4)c2C)c(Cl)c1
InChIInChI=1S/C20H21ClN4O2.C5H10O2/c1-12-19(5-13-3-4-14(22-2)8-18(13)21)23-11-24-20(12)27-17-6-15-9-26-10-16(7-17)25-15;1-5(2,3)7-4-6/h3-4,8,11,15-17,25H,5-7,9-10H2,1H3;4H,1-3H3
InChIKeyLPIDGRHFNFNYLW-UHFFFAOYSA-N
MW487.00 g/mol
LogP4.44
Rot. Bonds5

About Tert-butyl formate;7-[6-[(2-chloro-4-isocyanophenyl)methyl]-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane

Tert-butyl formate;7-[6-[(2-chloro-4-isocyanophenyl)methyl]-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane (PubChem CID 159417379) has the molecular formula C25H31ClN4O4 and a molecular weight of 487.00 g/mol. Its IUPAC name is tert-butyl formate;7-[6-[(2-chloro-4-isocyanophenyl)methyl]-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane.

Molecular Properties

Compound NameTert-butyl formate;7-[6-[(2-chloro-4-isocyanophenyl)methyl]-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane
PubChem CID159417379
Molecular FormulaC25H31ClN4O4
Molecular Weight487.00 g/mol
Exact Mass486.20
IUPAC Nametert-butyl formate;7-[6-[(2-chloro-4-isocyanophenyl)methyl]-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane
SMILESCC(C)(C)OC=O.[C-]#[N+]c1ccc(Cc2ncnc(OC3CC4COCC(C3)N4)c2C)c(Cl)c1
InChIInChI=1S/C20H21ClN4O2.C5H10O2/c1-12-19(5-13-3-4-14(22-2)8-18(13)21)23-11-24-20(12)27-17-6-15-9-26-10-16(7-17)25-15;1-5(2,3)7-4-6/h3-4,8,11,15-17,25H,5-7,9-10H2,1H3;4H,1-3H3
InChIKeyLPIDGRHFNFNYLW-UHFFFAOYSA-N
XLogP4.44
TPSA86.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.00
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of Tert-butyl formate;7-[6-[(2-chloro-4-isocyanophenyl)methyl]-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane?
The IUPAC name of Tert-butyl formate;7-[6-[(2-chloro-4-isocyanophenyl)methyl]-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane (CID 159417379) is tert-butyl formate;7-[6-[(2-chloro-4-isocyanophenyl)methyl]-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane.
What is the SMILES notation for Tert-butyl formate;7-[6-[(2-chloro-4-isocyanophenyl)methyl]-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane?
The canonical SMILES for Tert-butyl formate;7-[6-[(2-chloro-4-isocyanophenyl)methyl]-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane is CC(C)(C)OC=O.[C-]#[N+]c1ccc(Cc2ncnc(OC3CC4COCC(C3)N4)c2C)c(Cl)c1.
What is the InChIKey of Tert-butyl formate;7-[6-[(2-chloro-4-isocyanophenyl)methyl]-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane?
The InChIKey is LPIDGRHFNFNYLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O2.C5H10O2/c1-12-19(5-13-3-4-14(22-2)8-18(13)21)23-11-24-20(12)27-17-6-15-9-26-10-16(7-17)25-15;1-5(2,3)7-4-6/h3-4,8,11,15-17,25H,5-7,9-10H2,1H3;4H,1-3H3.
What are the key properties of Tert-butyl formate;7-[6-[(2-chloro-4-isocyanophenyl)methyl]-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane?
Tert-butyl formate;7-[6-[(2-chloro-4-isocyanophenyl)methyl]-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane has a molecular weight of 487.00 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl formate;7-[6-[(2-chloro-4-isocyanophenyl)methyl]-5-methylpyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane is sourced from PubChem (CID 159417379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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