tert-butyl N-(3-hydroxy-2,2,6-trimethylheptan-4-yl)carbamate

C15H31NO3 — CID 559434

IUPACtert-butyl N-(3-hydroxy-2,2,6-trimethylheptan-4-yl)carbamate
SMILESCC(C)CC(NC(=O)OC(C)(C)C)C(O)C(C)(C)C
InChIInChI=1S/C15H31NO3/c1-10(2)9-11(12(17)14(3,4)5)16-13(18)19-15(6,7)8/h10-12,17H,9H2,1-8H3,(H,16,18)
InChIKeyPERVWJLCUJAFET-UHFFFAOYSA-N
MW273.42 g/mol
LogP3.33
Rot. Bonds4

About tert-butyl N-(3-hydroxy-2,2,6-trimethylheptan-4-yl)carbamate

tert-butyl N-(3-hydroxy-2,2,6-trimethylheptan-4-yl)carbamate (PubChem CID 559434) has the molecular formula C15H31NO3 and a molecular weight of 273.42 g/mol. Its IUPAC name is tert-butyl N-(3-hydroxy-2,2,6-trimethylheptan-4-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-hydroxy-2,2,6-trimethylheptan-4-yl)carbamate
PubChem CID559434
Molecular FormulaC15H31NO3
Molecular Weight273.42 g/mol
Exact Mass273.23
IUPAC Nametert-butyl N-(3-hydroxy-2,2,6-trimethylheptan-4-yl)carbamate
SMILESCC(C)CC(NC(=O)OC(C)(C)C)C(O)C(C)(C)C
InChIInChI=1S/C15H31NO3/c1-10(2)9-11(12(17)14(3,4)5)16-13(18)19-15(6,7)8/h10-12,17H,9H2,1-8H3,(H,16,18)
InChIKeyPERVWJLCUJAFET-UHFFFAOYSA-N
XLogP3.33
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-hydroxy-2,2,6-trimethylheptan-4-yl)carbamate?
The IUPAC name of tert-butyl N-(3-hydroxy-2,2,6-trimethylheptan-4-yl)carbamate (CID 559434) is tert-butyl N-(3-hydroxy-2,2,6-trimethylheptan-4-yl)carbamate.
What is the SMILES notation for tert-butyl N-(3-hydroxy-2,2,6-trimethylheptan-4-yl)carbamate?
The canonical SMILES for tert-butyl N-(3-hydroxy-2,2,6-trimethylheptan-4-yl)carbamate is CC(C)CC(NC(=O)OC(C)(C)C)C(O)C(C)(C)C.
What is the InChIKey of tert-butyl N-(3-hydroxy-2,2,6-trimethylheptan-4-yl)carbamate?
The InChIKey is PERVWJLCUJAFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31NO3/c1-10(2)9-11(12(17)14(3,4)5)16-13(18)19-15(6,7)8/h10-12,17H,9H2,1-8H3,(H,16,18).
What are the key properties of tert-butyl N-(3-hydroxy-2,2,6-trimethylheptan-4-yl)carbamate?
tert-butyl N-(3-hydroxy-2,2,6-trimethylheptan-4-yl)carbamate has a molecular weight of 273.42 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-hydroxy-2,2,6-trimethylheptan-4-yl)carbamate is sourced from PubChem (CID 559434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).