tert-butyl N-[3-hydroxy-2-(hydroxymethyl)-2-methylhexyl]carbamate

C13H27NO4 — CID 163443382

IUPACtert-butyl N-[3-hydroxy-2-(hydroxymethyl)-2-methylhexyl]carbamate
SMILESCCCC(O)C(C)(CO)CNC(=O)OC(C)(C)C
InChIInChI=1S/C13H27NO4/c1-6-7-10(16)13(5,9-15)8-14-11(17)18-12(2,3)4/h10,15-16H,6-9H2,1-5H3,(H,14,17)
InChIKeyBALSKGSOEMYXTA-UHFFFAOYSA-N
MW261.36 g/mol
LogP1.67
Rot. Bonds6

About tert-butyl N-[3-hydroxy-2-(hydroxymethyl)-2-methylhexyl]carbamate

tert-butyl N-[3-hydroxy-2-(hydroxymethyl)-2-methylhexyl]carbamate (PubChem CID 163443382) has the molecular formula C13H27NO4 and a molecular weight of 261.36 g/mol. Its IUPAC name is tert-butyl N-[3-hydroxy-2-(hydroxymethyl)-2-methylhexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-hydroxy-2-(hydroxymethyl)-2-methylhexyl]carbamate
PubChem CID163443382
Molecular FormulaC13H27NO4
Molecular Weight261.36 g/mol
Exact Mass261.19
IUPAC Nametert-butyl N-[3-hydroxy-2-(hydroxymethyl)-2-methylhexyl]carbamate
SMILESCCCC(O)C(C)(CO)CNC(=O)OC(C)(C)C
InChIInChI=1S/C13H27NO4/c1-6-7-10(16)13(5,9-15)8-14-11(17)18-12(2,3)4/h10,15-16H,6-9H2,1-5H3,(H,14,17)
InChIKeyBALSKGSOEMYXTA-UHFFFAOYSA-N
XLogP1.67
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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tert-butyl N-[4-ethyl-2-(hydroxymethyl)-2-propylhexyl]carbamate
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tert-butyl N-[2-(hydroxymethyl)-5-methoxy-2-propylpentyl]carbamate
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tert-butyl N-[2-amino-3-hydroxy-2-(hydroxymethyl)propyl]carbamate
CID 154779852
tert-butyl N-[2-(aminomethyl)-2-methylpentyl]carbamate
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tert-butyl N-[2-(hydroxymethyl)-2-(2-methylpropyl)heptyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-hydroxy-2-(hydroxymethyl)-2-methylhexyl]carbamate?
The IUPAC name of tert-butyl N-[3-hydroxy-2-(hydroxymethyl)-2-methylhexyl]carbamate (CID 163443382) is tert-butyl N-[3-hydroxy-2-(hydroxymethyl)-2-methylhexyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-hydroxy-2-(hydroxymethyl)-2-methylhexyl]carbamate?
The canonical SMILES for tert-butyl N-[3-hydroxy-2-(hydroxymethyl)-2-methylhexyl]carbamate is CCCC(O)C(C)(CO)CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-hydroxy-2-(hydroxymethyl)-2-methylhexyl]carbamate?
The InChIKey is BALSKGSOEMYXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO4/c1-6-7-10(16)13(5,9-15)8-14-11(17)18-12(2,3)4/h10,15-16H,6-9H2,1-5H3,(H,14,17).
What are the key properties of tert-butyl N-[3-hydroxy-2-(hydroxymethyl)-2-methylhexyl]carbamate?
tert-butyl N-[3-hydroxy-2-(hydroxymethyl)-2-methylhexyl]carbamate has a molecular weight of 261.36 g/mol, XLogP of 1.67, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-hydroxy-2-(hydroxymethyl)-2-methylhexyl]carbamate is sourced from PubChem (CID 163443382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).