tert-butyl N-methylcarbamate;cyanomethyl 2-hydroxybenzoate

C15H20N2O5 — CID 22556052

IUPACtert-butyl N-methylcarbamate;cyanomethyl 2-hydroxybenzoate
SMILESCNC(=O)OC(C)(C)C.N#CCOC(=O)c1ccccc1O
InChIInChI=1S/C9H7NO3.C6H13NO2/c10-5-6-13-9(12)7-3-1-2-4-8(7)11;1-6(2,3)9-5(8)7-4/h1-4,11H,6H2;1-4H3,(H,7,8)
InChIKeyXZGAEIAMTWDILX-UHFFFAOYSA-N
MW308.33 g/mol
LogP2.21
Rot. Bonds2

About tert-butyl N-methylcarbamate;cyanomethyl 2-hydroxybenzoate

tert-butyl N-methylcarbamate;cyanomethyl 2-hydroxybenzoate (PubChem CID 22556052) has the molecular formula C15H20N2O5 and a molecular weight of 308.33 g/mol. Its IUPAC name is tert-butyl N-methylcarbamate;cyanomethyl 2-hydroxybenzoate.

Molecular Properties

Compound Nametert-butyl N-methylcarbamate;cyanomethyl 2-hydroxybenzoate
PubChem CID22556052
Molecular FormulaC15H20N2O5
Molecular Weight308.33 g/mol
Exact Mass308.14
IUPAC Nametert-butyl N-methylcarbamate;cyanomethyl 2-hydroxybenzoate
SMILESCNC(=O)OC(C)(C)C.N#CCOC(=O)c1ccccc1O
InChIInChI=1S/C9H7NO3.C6H13NO2/c10-5-6-13-9(12)7-3-1-2-4-8(7)11;1-6(2,3)9-5(8)7-4/h1-4,11H,6H2;1-4H3,(H,7,8)
InChIKeyXZGAEIAMTWDILX-UHFFFAOYSA-N
XLogP2.21
TPSA108.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methylcarbamate;cyanomethyl 2-hydroxybenzoate?
The IUPAC name of tert-butyl N-methylcarbamate;cyanomethyl 2-hydroxybenzoate (CID 22556052) is tert-butyl N-methylcarbamate;cyanomethyl 2-hydroxybenzoate.
What is the SMILES notation for tert-butyl N-methylcarbamate;cyanomethyl 2-hydroxybenzoate?
The canonical SMILES for tert-butyl N-methylcarbamate;cyanomethyl 2-hydroxybenzoate is CNC(=O)OC(C)(C)C.N#CCOC(=O)c1ccccc1O.
What is the InChIKey of tert-butyl N-methylcarbamate;cyanomethyl 2-hydroxybenzoate?
The InChIKey is XZGAEIAMTWDILX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO3.C6H13NO2/c10-5-6-13-9(12)7-3-1-2-4-8(7)11;1-6(2,3)9-5(8)7-4/h1-4,11H,6H2;1-4H3,(H,7,8).
What are the key properties of tert-butyl N-methylcarbamate;cyanomethyl 2-hydroxybenzoate?
tert-butyl N-methylcarbamate;cyanomethyl 2-hydroxybenzoate has a molecular weight of 308.33 g/mol, XLogP of 2.21, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methylcarbamate;cyanomethyl 2-hydroxybenzoate is sourced from PubChem (CID 22556052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).