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

C18H29NO3 — CID 106508166

IUPACtert-butyl N-[2-(hydroxymethyl)-2-phenylhexyl]carbamate
SMILESCCCCC(CO)(CNC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C18H29NO3/c1-5-6-12-18(14-20,15-10-8-7-9-11-15)13-19-16(21)22-17(2,3)4/h7-11,20H,5-6,12-14H2,1-4H3,(H,19,21)
InChIKeyUJQTZCBQBQOLPK-UHFFFAOYSA-N
MW307.43 g/mol
LogP3.63
Rot. Bonds7

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

tert-butyl N-[2-(hydroxymethyl)-2-phenylhexyl]carbamate (PubChem CID 106508166) has the molecular formula C18H29NO3 and a molecular weight of 307.43 g/mol. Its IUPAC name is tert-butyl N-[2-(hydroxymethyl)-2-phenylhexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(hydroxymethyl)-2-phenylhexyl]carbamate
PubChem CID106508166
Molecular FormulaC18H29NO3
Molecular Weight307.43 g/mol
Exact Mass307.21
IUPAC Nametert-butyl N-[2-(hydroxymethyl)-2-phenylhexyl]carbamate
SMILESCCCCC(CO)(CNC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C18H29NO3/c1-5-6-12-18(14-20,15-10-8-7-9-11-15)13-19-16(21)22-17(2,3)4/h7-11,20H,5-6,12-14H2,1-4H3,(H,19,21)
InChIKeyUJQTZCBQBQOLPK-UHFFFAOYSA-N
XLogP3.63
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.43
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-butyl-2-phenylpropane-1,3-diol
CID 79449681
tert-butyl N-[2-(hydroxymethyl)-2-(2-methylphenyl)butyl]carbamate
CID 106507423
tert-butyl N-[2-(3-fluorophenyl)-2-(hydroxymethyl)butyl]carbamate
CID 106507136
tert-butyl N-[2-(3-fluorophenyl)-2-(hydroxymethyl)-4-methoxybutyl]carbamate
CID 106507141
2-(methoxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoic acid
CID 106489417
tert-butyl N-[(2S)-3-hydroxy-3-phenylheptan-2-yl]carbamate
CID 59324588
tert-butyl N-[2-(hydroxymethyl)-2-propyldecyl]carbamate
CID 106507449
tert-butyl N-[2-(hydroxymethyl)-4-methyl-2-(2-methylphenyl)pentyl]carbamate
CID 106507424
tert-butyl N-[2-(4-fluorophenyl)-2-(hydroxymethyl)-4-methylpentyl]carbamate
CID 106506024
tert-butyl N-[2-(2-fluorophenyl)-2-(hydroxymethyl)-4-methoxybutyl]carbamate
CID 106507148
tert-butyl N-[2-ethyl-2-(hydroxymethyl)-4-phenylmethoxybutyl]carbamate
CID 130537205
tert-butyl N-[3-(2,2-dimethylpropylamino)-2,2-diphenylpropyl]carbamate
CID 67266052

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(hydroxymethyl)-2-phenylhexyl]carbamate?
The IUPAC name of tert-butyl N-[2-(hydroxymethyl)-2-phenylhexyl]carbamate (CID 106508166) is tert-butyl N-[2-(hydroxymethyl)-2-phenylhexyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(hydroxymethyl)-2-phenylhexyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(hydroxymethyl)-2-phenylhexyl]carbamate is CCCCC(CO)(CNC(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of tert-butyl N-[2-(hydroxymethyl)-2-phenylhexyl]carbamate?
The InChIKey is UJQTZCBQBQOLPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO3/c1-5-6-12-18(14-20,15-10-8-7-9-11-15)13-19-16(21)22-17(2,3)4/h7-11,20H,5-6,12-14H2,1-4H3,(H,19,21).
What are the key properties of tert-butyl N-[2-(hydroxymethyl)-2-phenylhexyl]carbamate?
tert-butyl N-[2-(hydroxymethyl)-2-phenylhexyl]carbamate has a molecular weight of 307.43 g/mol, XLogP of 3.63, 7 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-phenylhexyl]carbamate is sourced from PubChem (CID 106508166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).