tert-butyl N-[2-(hydroxymethyl)-5-methoxy-5-methyl-2-(2-methylpropyl)hexyl]carbamate

C18H37NO4 — CID 106507987

IUPACtert-butyl N-[2-(hydroxymethyl)-5-methoxy-5-methyl-2-(2-methylpropyl)hexyl]carbamate
SMILESCOC(C)(C)CCC(CO)(CNC(=O)OC(C)(C)C)CC(C)C
InChIInChI=1S/C18H37NO4/c1-14(2)11-18(13-20,10-9-17(6,7)22-8)12-19-15(21)23-16(3,4)5/h14,20H,9-13H2,1-8H3,(H,19,21)
InChIKeyVJMQCCQIAJINMZ-UHFFFAOYSA-N
MW331.50 g/mol
LogP3.74
Rot. Bonds9

About tert-butyl N-[2-(hydroxymethyl)-5-methoxy-5-methyl-2-(2-methylpropyl)hexyl]carbamate

tert-butyl N-[2-(hydroxymethyl)-5-methoxy-5-methyl-2-(2-methylpropyl)hexyl]carbamate (PubChem CID 106507987) has the molecular formula C18H37NO4 and a molecular weight of 331.50 g/mol. Its IUPAC name is tert-butyl N-[2-(hydroxymethyl)-5-methoxy-5-methyl-2-(2-methylpropyl)hexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(hydroxymethyl)-5-methoxy-5-methyl-2-(2-methylpropyl)hexyl]carbamate
PubChem CID106507987
Molecular FormulaC18H37NO4
Molecular Weight331.50 g/mol
Exact Mass331.27
IUPAC Nametert-butyl N-[2-(hydroxymethyl)-5-methoxy-5-methyl-2-(2-methylpropyl)hexyl]carbamate
SMILESCOC(C)(C)CCC(CO)(CNC(=O)OC(C)(C)C)CC(C)C
InChIInChI=1S/C18H37NO4/c1-14(2)11-18(13-20,10-9-17(6,7)22-8)12-19-15(21)23-16(3,4)5/h14,20H,9-13H2,1-8H3,(H,19,21)
InChIKeyVJMQCCQIAJINMZ-UHFFFAOYSA-N
XLogP3.74
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.50
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[2-(hydroxymethyl)-2-(2-methylpropyl)heptyl]carbamate
CID 106507949
tert-butyl N-[2,2-bis(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 12986877
tert-butyl N-[4-ethyl-2-(hydroxymethyl)-2-propylhexyl]carbamate
CID 106507447
tert-butyl N-[2-(cyclopropylmethyl)-2-(hydroxymethyl)-5-methylhexyl]carbamate
CID 106508190
tert-butyl N-[2-[(5-chlorothiophen-2-yl)methyl]-2-(hydroxymethyl)-4-methylpentyl]carbamate
CID 106507980
6-hydroxy-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)hexanoic acid
CID 106489184
tert-butyl N-[2-(hydroxymethyl)-5-methoxy-2-propylpentyl]carbamate
CID 106507473
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-(hydroxymethyl)-2-propyldecyl]carbamate
CID 106507449
tert-butyl N-[(2S)-1-hydroxy-2,4-dimethylpentan-2-yl]carbamate
CID 153040099
tert-butyl N-[4,4-difluoro-2-(hydroxymethyl)-2-methylbutyl]carbamate
CID 130901810

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(hydroxymethyl)-5-methoxy-5-methyl-2-(2-methylpropyl)hexyl]carbamate?
The IUPAC name of tert-butyl N-[2-(hydroxymethyl)-5-methoxy-5-methyl-2-(2-methylpropyl)hexyl]carbamate (CID 106507987) is tert-butyl N-[2-(hydroxymethyl)-5-methoxy-5-methyl-2-(2-methylpropyl)hexyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(hydroxymethyl)-5-methoxy-5-methyl-2-(2-methylpropyl)hexyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(hydroxymethyl)-5-methoxy-5-methyl-2-(2-methylpropyl)hexyl]carbamate is COC(C)(C)CCC(CO)(CNC(=O)OC(C)(C)C)CC(C)C.
What is the InChIKey of tert-butyl N-[2-(hydroxymethyl)-5-methoxy-5-methyl-2-(2-methylpropyl)hexyl]carbamate?
The InChIKey is VJMQCCQIAJINMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37NO4/c1-14(2)11-18(13-20,10-9-17(6,7)22-8)12-19-15(21)23-16(3,4)5/h14,20H,9-13H2,1-8H3,(H,19,21).
What are the key properties of tert-butyl N-[2-(hydroxymethyl)-5-methoxy-5-methyl-2-(2-methylpropyl)hexyl]carbamate?
tert-butyl N-[2-(hydroxymethyl)-5-methoxy-5-methyl-2-(2-methylpropyl)hexyl]carbamate has a molecular weight of 331.50 g/mol, XLogP of 3.74, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(hydroxymethyl)-5-methoxy-5-methyl-2-(2-methylpropyl)hexyl]carbamate is sourced from PubChem (CID 106507987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).