tert-butyl N-[3-(hydroxymethyl)-3,4-dimethylpentyl]-N-methylcarbamate

C14H29NO3 — CID 88570230

IUPACtert-butyl N-[3-(hydroxymethyl)-3,4-dimethylpentyl]-N-methylcarbamate
SMILESCC(C)C(C)(CO)CCN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C14H29NO3/c1-11(2)14(6,10-16)8-9-15(7)12(17)18-13(3,4)5/h11,16H,8-10H2,1-7H3
InChIKeyBULFKBHTOFTAJS-UHFFFAOYSA-N
MW259.39 g/mol
LogP2.90
Rot. Bonds5

About tert-butyl N-[3-(hydroxymethyl)-3,4-dimethylpentyl]-N-methylcarbamate

tert-butyl N-[3-(hydroxymethyl)-3,4-dimethylpentyl]-N-methylcarbamate (PubChem CID 88570230) has the molecular formula C14H29NO3 and a molecular weight of 259.39 g/mol. Its IUPAC name is tert-butyl N-[3-(hydroxymethyl)-3,4-dimethylpentyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(hydroxymethyl)-3,4-dimethylpentyl]-N-methylcarbamate
PubChem CID88570230
Molecular FormulaC14H29NO3
Molecular Weight259.39 g/mol
Exact Mass259.21
IUPAC Nametert-butyl N-[3-(hydroxymethyl)-3,4-dimethylpentyl]-N-methylcarbamate
SMILESCC(C)C(C)(CO)CCN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C14H29NO3/c1-11(2)14(6,10-16)8-9-15(7)12(17)18-13(3,4)5/h11,16H,8-10H2,1-7H3
InChIKeyBULFKBHTOFTAJS-UHFFFAOYSA-N
XLogP2.90
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(hydroxymethyl)-3,4-dimethylpentyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[3-(hydroxymethyl)-3,4-dimethylpentyl]-N-methylcarbamate (CID 88570230) is tert-butyl N-[3-(hydroxymethyl)-3,4-dimethylpentyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[3-(hydroxymethyl)-3,4-dimethylpentyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[3-(hydroxymethyl)-3,4-dimethylpentyl]-N-methylcarbamate is CC(C)C(C)(CO)CCN(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-(hydroxymethyl)-3,4-dimethylpentyl]-N-methylcarbamate?
The InChIKey is BULFKBHTOFTAJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NO3/c1-11(2)14(6,10-16)8-9-15(7)12(17)18-13(3,4)5/h11,16H,8-10H2,1-7H3.
What are the key properties of tert-butyl N-[3-(hydroxymethyl)-3,4-dimethylpentyl]-N-methylcarbamate?
tert-butyl N-[3-(hydroxymethyl)-3,4-dimethylpentyl]-N-methylcarbamate has a molecular weight of 259.39 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(hydroxymethyl)-3,4-dimethylpentyl]-N-methylcarbamate is sourced from PubChem (CID 88570230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).