tert-butyl N-[methoxy-(4-methylphenyl)methyl]carbamate

C14H21NO3 — CID 42600656

IUPACtert-butyl N-[methoxy-(4-methylphenyl)methyl]carbamate
SMILESCOC(NC(=O)OC(C)(C)C)c1ccc(C)cc1
InChIInChI=1S/C14H21NO3/c1-10-6-8-11(9-7-10)12(17-5)15-13(16)18-14(2,3)4/h6-9,12H,1-5H3,(H,15,16)
InChIKeyTVRYCKANIKTRMV-UHFFFAOYSA-N
MW251.33 g/mol
LogP3.16
Rot. Bonds3

About tert-butyl N-[methoxy-(4-methylphenyl)methyl]carbamate

tert-butyl N-[methoxy-(4-methylphenyl)methyl]carbamate (PubChem CID 42600656) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is tert-butyl N-[methoxy-(4-methylphenyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[methoxy-(4-methylphenyl)methyl]carbamate
PubChem CID42600656
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Nametert-butyl N-[methoxy-(4-methylphenyl)methyl]carbamate
SMILESCOC(NC(=O)OC(C)(C)C)c1ccc(C)cc1
InChIInChI=1S/C14H21NO3/c1-10-6-8-11(9-7-10)12(17-5)15-13(16)18-14(2,3)4/h6-9,12H,1-5H3,(H,15,16)
InChIKeyTVRYCKANIKTRMV-UHFFFAOYSA-N
XLogP3.16
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 ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(1R,2S)-1-hydroxy-1-(4-methylphenyl)propan-2-yl]carbamate
CID 126713923
tert-butyl N-[[(2S)-2-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]carbamate
CID 100651422
tert-butyl N-[(4-methylphenyl)-(4-methylphenyl)sulfonylmethyl]carbamate
CID 10193920
tert-butyl N-[(1S,2S)-1-(4-methylphenyl)-2-nitropropyl]carbamate
CID 135055962
tert-butyl N-[diethoxyphosphoryl-(4-methylphenyl)methyl]carbamate
CID 10832165
tert-butyl N-[(R)-diethoxyphosphoryl-(4-methylphenyl)methyl]carbamate
CID 101090705
tert-butyl N-[(1R,2S)-1,2-bis(4-methylphenyl)-2-nitroethyl]carbamate
CID 86278065
tert-butyl N-[(4-methoxyphenyl)-(4-methylphenyl)sulfonylmethyl]carbamate
CID 10287389
tert-butyl N-[(4-methoxyphenyl)-[(4-methylphenyl)sulfonylamino]methyl]carbamate
CID 101378488
[(2R)-4-(4-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl] acetate
CID 154715058
methyl (2R)-3-[4-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135055605
methyl (3R)-4-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 100991768

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[methoxy-(4-methylphenyl)methyl]carbamate?
The IUPAC name of tert-butyl N-[methoxy-(4-methylphenyl)methyl]carbamate (CID 42600656) is tert-butyl N-[methoxy-(4-methylphenyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[methoxy-(4-methylphenyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[methoxy-(4-methylphenyl)methyl]carbamate is COC(NC(=O)OC(C)(C)C)c1ccc(C)cc1.
What is the InChIKey of tert-butyl N-[methoxy-(4-methylphenyl)methyl]carbamate?
The InChIKey is TVRYCKANIKTRMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-10-6-8-11(9-7-10)12(17-5)15-13(16)18-14(2,3)4/h6-9,12H,1-5H3,(H,15,16).
What are the key properties of tert-butyl N-[methoxy-(4-methylphenyl)methyl]carbamate?
tert-butyl N-[methoxy-(4-methylphenyl)methyl]carbamate has a molecular weight of 251.33 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[methoxy-(4-methylphenyl)methyl]carbamate is sourced from PubChem (CID 42600656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).