tert-butyl N-[2-(hydroxymethyl)-2-(2-methylphenyl)butyl]carbamate

C17H27NO3 — CID 106507423

IUPACtert-butyl N-[2-(hydroxymethyl)-2-(2-methylphenyl)butyl]carbamate
SMILESCCC(CO)(CNC(=O)OC(C)(C)C)c1ccccc1C
InChIInChI=1S/C17H27NO3/c1-6-17(12-19,14-10-8-7-9-13(14)2)11-18-15(20)21-16(3,4)5/h7-10,19H,6,11-12H2,1-5H3,(H,18,20)
InChIKeyBRILOCMXRNIFAI-UHFFFAOYSA-N
MW293.41 g/mol
LogP3.16
Rot. Bonds5

About tert-butyl N-[2-(hydroxymethyl)-2-(2-methylphenyl)butyl]carbamate

tert-butyl N-[2-(hydroxymethyl)-2-(2-methylphenyl)butyl]carbamate (PubChem CID 106507423) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is tert-butyl N-[2-(hydroxymethyl)-2-(2-methylphenyl)butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(hydroxymethyl)-2-(2-methylphenyl)butyl]carbamate
PubChem CID106507423
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Nametert-butyl N-[2-(hydroxymethyl)-2-(2-methylphenyl)butyl]carbamate
SMILESCCC(CO)(CNC(=O)OC(C)(C)C)c1ccccc1C
InChIInChI=1S/C17H27NO3/c1-6-17(12-19,14-10-8-7-9-13(14)2)11-18-15(20)21-16(3,4)5/h7-10,19H,6,11-12H2,1-5H3,(H,18,20)
InChIKeyBRILOCMXRNIFAI-UHFFFAOYSA-N
XLogP3.16
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[2-(hydroxymethyl)-4-methyl-2-(2-methylphenyl)pentyl]carbamate
CID 106507424
tert-butyl N-[3-hydroxy-2-methyl-2-(2-methylphenyl)propyl]carbamate
CID 106507429
tert-butyl N-[2-(3-fluorophenyl)-2-(hydroxymethyl)butyl]carbamate
CID 106507136
tert-butyl N-[2-(hydroxymethyl)-2-phenylhexyl]carbamate
CID 106508166
tert-butyl N-[2-(2-fluorophenyl)-2-(hydroxymethyl)-4-methoxybutyl]carbamate
CID 106507148
2-cyclopropyl-2-(2-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 106509187
tert-butyl N-[2-[(3,4-dimethylphenyl)methyl]-2-(hydroxymethyl)butyl]carbamate
CID 106508415
tert-butyl N-[2,2-bis(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 12986877
tert-butyl N-[2-ethyl-2-(hydroxymethyl)-4-phenylmethoxybutyl]carbamate
CID 130537205
tert-butyl N-[2-(2-hydroxyphenyl)-2-methyl-3-oxopropyl]carbamate
CID 84730383
tert-butyl N-(2-ethyl-2-methylbutyl)carbamate
CID 90843997
tert-butyl N-[2-(4-fluorophenyl)-2-(hydroxymethyl)-4-methylpentyl]carbamate
CID 106506024

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(hydroxymethyl)-2-(2-methylphenyl)butyl]carbamate?
The IUPAC name of tert-butyl N-[2-(hydroxymethyl)-2-(2-methylphenyl)butyl]carbamate (CID 106507423) is tert-butyl N-[2-(hydroxymethyl)-2-(2-methylphenyl)butyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(hydroxymethyl)-2-(2-methylphenyl)butyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(hydroxymethyl)-2-(2-methylphenyl)butyl]carbamate is CCC(CO)(CNC(=O)OC(C)(C)C)c1ccccc1C.
What is the InChIKey of tert-butyl N-[2-(hydroxymethyl)-2-(2-methylphenyl)butyl]carbamate?
The InChIKey is BRILOCMXRNIFAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3/c1-6-17(12-19,14-10-8-7-9-13(14)2)11-18-15(20)21-16(3,4)5/h7-10,19H,6,11-12H2,1-5H3,(H,18,20).
What are the key properties of tert-butyl N-[2-(hydroxymethyl)-2-(2-methylphenyl)butyl]carbamate?
tert-butyl N-[2-(hydroxymethyl)-2-(2-methylphenyl)butyl]carbamate has a molecular weight of 293.41 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(hydroxymethyl)-2-(2-methylphenyl)butyl]carbamate is sourced from PubChem (CID 106507423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).