methyl N-[(3-tert-butyl-4-methoxyphenyl)methyl]carbamate

C14H21NO3 — CID 110780471

IUPACmethyl N-[(3-tert-butyl-4-methoxyphenyl)methyl]carbamate
SMILESCOC(=O)NCc1ccc(OC)c(C(C)(C)C)c1
InChIInChI=1S/C14H21NO3/c1-14(2,3)11-8-10(6-7-12(11)17-4)9-15-13(16)18-5/h6-8H,9H2,1-5H3,(H,15,16)
InChIKeyXCVGGGCAOHDTOT-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.85
Rot. Bonds3

About methyl N-[(3-tert-butyl-4-methoxyphenyl)methyl]carbamate

methyl N-[(3-tert-butyl-4-methoxyphenyl)methyl]carbamate (PubChem CID 110780471) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is methyl N-[(3-tert-butyl-4-methoxyphenyl)methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(3-tert-butyl-4-methoxyphenyl)methyl]carbamate
PubChem CID110780471
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Namemethyl N-[(3-tert-butyl-4-methoxyphenyl)methyl]carbamate
SMILESCOC(=O)NCc1ccc(OC)c(C(C)(C)C)c1
InChIInChI=1S/C14H21NO3/c1-14(2,3)11-8-10(6-7-12(11)17-4)9-15-13(16)18-5/h6-8H,9H2,1-5H3,(H,15,16)
InChIKeyXCVGGGCAOHDTOT-UHFFFAOYSA-N
XLogP2.85
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-N-[(3-tert-butyl-4-methoxyphenyl)methyl]acetamide
CID 96676289
N-[(3-tert-butyl-4-methoxyphenyl)methyl]furan-2-carboxamide
CID 110780466
methyl 3-(3-tert-butyl-4-methoxyphenyl)propanoate
CID 82553687
2-(3-tert-butyl-4-methoxyphenyl)ethylcarbamothioic S-acid
CID 115170243
2-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid
CID 77230394
2-(3-tert-butyl-4-methoxyphenyl)-N',N'-dimethylacetohydrazide
CID 116847423
4-(3-tert-butyl-4-methoxyphenyl)butanoic acid
CID 57172546
1-[2-(3-tert-butyl-4-methoxyphenyl)ethylamino]propan-2-one
CID 115234974
3-[(3-tert-butyl-4-methoxyphenyl)methylamino]propane-1,2-diol
CID 115122088
tert-butyl N-[[3-methoxy-4-[2-(methylamino)ethoxy]phenyl]methyl]carbamate
CID 10710098
tert-butyl N-[(3-methoxy-4-propoxyphenyl)methyl]carbamate
CID 54777005
tert-butyl N-[(4-methoxy-3-nitrophenyl)methyl]carbamate
CID 22981317

Frequently Asked Questions

What is the IUPAC name of methyl N-[(3-tert-butyl-4-methoxyphenyl)methyl]carbamate?
The IUPAC name of methyl N-[(3-tert-butyl-4-methoxyphenyl)methyl]carbamate (CID 110780471) is methyl N-[(3-tert-butyl-4-methoxyphenyl)methyl]carbamate.
What is the SMILES notation for methyl N-[(3-tert-butyl-4-methoxyphenyl)methyl]carbamate?
The canonical SMILES for methyl N-[(3-tert-butyl-4-methoxyphenyl)methyl]carbamate is COC(=O)NCc1ccc(OC)c(C(C)(C)C)c1.
What is the InChIKey of methyl N-[(3-tert-butyl-4-methoxyphenyl)methyl]carbamate?
The InChIKey is XCVGGGCAOHDTOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-14(2,3)11-8-10(6-7-12(11)17-4)9-15-13(16)18-5/h6-8H,9H2,1-5H3,(H,15,16).
What are the key properties of methyl N-[(3-tert-butyl-4-methoxyphenyl)methyl]carbamate?
methyl N-[(3-tert-butyl-4-methoxyphenyl)methyl]carbamate has a molecular weight of 251.33 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(3-tert-butyl-4-methoxyphenyl)methyl]carbamate is sourced from PubChem (CID 110780471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).