tert-butyl N-[5-(cyanomethyl)-2-methoxyphenyl]carbamate

C14H18N2O3 — CID 117410427

IUPACtert-butyl N-[5-(cyanomethyl)-2-methoxyphenyl]carbamate
SMILESCOc1ccc(CC#N)cc1NC(=O)OC(C)(C)C
InChIInChI=1S/C14H18N2O3/c1-14(2,3)19-13(17)16-11-9-10(7-8-15)5-6-12(11)18-4/h5-6,9H,7H2,1-4H3,(H,16,17)
InChIKeyOGFMBKXYIVNLSS-UHFFFAOYSA-N
MW262.31 g/mol
LogP3.11
Rot. Bonds3

About tert-butyl N-[5-(cyanomethyl)-2-methoxyphenyl]carbamate

tert-butyl N-[5-(cyanomethyl)-2-methoxyphenyl]carbamate (PubChem CID 117410427) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is tert-butyl N-[5-(cyanomethyl)-2-methoxyphenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(cyanomethyl)-2-methoxyphenyl]carbamate
PubChem CID117410427
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Nametert-butyl N-[5-(cyanomethyl)-2-methoxyphenyl]carbamate
SMILESCOc1ccc(CC#N)cc1NC(=O)OC(C)(C)C
InChIInChI=1S/C14H18N2O3/c1-14(2,3)19-13(17)16-11-9-10(7-8-15)5-6-12(11)18-4/h5-6,9H,7H2,1-4H3,(H,16,17)
InChIKeyOGFMBKXYIVNLSS-UHFFFAOYSA-N
XLogP3.11
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[5-(hydroxymethyl)-2-methoxyphenyl]carbamate
CID 117236640
2-[4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
CID 117451386
tert-butyl N-[5-(2-aminoethyl)-2-methoxyphenyl]carbamate
CID 117420116
tert-butyl N-[5-(isocyanatomethyl)-2-methoxyphenyl]carbamate
CID 117445984
tert-butyl N-[2-methoxy-5-(3-oxopropyl)phenyl]carbamate
CID 117447984
tert-butyl N-[5-(3-aminopropyl)-2-methoxyphenyl]carbamate
CID 117450332
tert-butyl N-[5-[[(2-chloroacetyl)amino]methyl]-2-methoxyphenyl]carbamate
CID 166419727
tert-butyl N-(5-hydroxy-2-methoxyphenyl)carbamate
CID 152536591
tert-butyl N-(5-bromo-2-methoxyphenyl)carbamate;propane
CID 144536105
4-(cyanomethyl)-N-(2-methoxy-5-methylphenyl)benzamide
CID 82179481
tert-butyl N-[5-[(E)-3-aminoprop-1-enyl]-2-methoxyphenyl]carbamate
CID 117446430
tert-butyl N-[4-(hydroxymethyl)-2-methoxyphenyl]carbamate
CID 86720230

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(cyanomethyl)-2-methoxyphenyl]carbamate?
The IUPAC name of tert-butyl N-[5-(cyanomethyl)-2-methoxyphenyl]carbamate (CID 117410427) is tert-butyl N-[5-(cyanomethyl)-2-methoxyphenyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-(cyanomethyl)-2-methoxyphenyl]carbamate?
The canonical SMILES for tert-butyl N-[5-(cyanomethyl)-2-methoxyphenyl]carbamate is COc1ccc(CC#N)cc1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[5-(cyanomethyl)-2-methoxyphenyl]carbamate?
The InChIKey is OGFMBKXYIVNLSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-14(2,3)19-13(17)16-11-9-10(7-8-15)5-6-12(11)18-4/h5-6,9H,7H2,1-4H3,(H,16,17).
What are the key properties of tert-butyl N-[5-(cyanomethyl)-2-methoxyphenyl]carbamate?
tert-butyl N-[5-(cyanomethyl)-2-methoxyphenyl]carbamate has a molecular weight of 262.31 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(cyanomethyl)-2-methoxyphenyl]carbamate is sourced from PubChem (CID 117410427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).