tert-butyl N-(3-hydroxy-5-methylhexyl)-N-methylcarbamate

C13H27NO3 — CID 91303071

IUPACtert-butyl N-(3-hydroxy-5-methylhexyl)-N-methylcarbamate
SMILESCC(C)CC(O)CCN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C13H27NO3/c1-10(2)9-11(15)7-8-14(6)12(16)17-13(3,4)5/h10-11,15H,7-9H2,1-6H3
InChIKeySFVHZEHFNXBBFP-UHFFFAOYSA-N
MW245.36 g/mol
LogP2.65
Rot. Bonds5

About tert-butyl N-(3-hydroxy-5-methylhexyl)-N-methylcarbamate

tert-butyl N-(3-hydroxy-5-methylhexyl)-N-methylcarbamate (PubChem CID 91303071) has the molecular formula C13H27NO3 and a molecular weight of 245.36 g/mol. Its IUPAC name is tert-butyl N-(3-hydroxy-5-methylhexyl)-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(3-hydroxy-5-methylhexyl)-N-methylcarbamate
PubChem CID91303071
Molecular FormulaC13H27NO3
Molecular Weight245.36 g/mol
Exact Mass245.20
IUPAC Nametert-butyl N-(3-hydroxy-5-methylhexyl)-N-methylcarbamate
SMILESCC(C)CC(O)CCN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C13H27NO3/c1-10(2)9-11(15)7-8-14(6)12(16)17-13(3,4)5/h10-11,15H,7-9H2,1-6H3
InChIKeySFVHZEHFNXBBFP-UHFFFAOYSA-N
XLogP2.65
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.36
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-methyl-N-(3-methylbutyl)carbamate;propane
CID 163221568
(2S)-2-hydroxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid
CID 87572620
tert-butyl N-(4-hydroxypentyl)-N-methylcarbamate
CID 23122203
tert-butyl N-methyl-N-(3-propylhexyl)carbamate
CID 139566665
tert-butyl N-(3-amino-4,4-dimethylpentyl)-N-methylcarbamate
CID 155943485
tert-butyl N-[2-hydroxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-N-methylcarbamate
CID 22485464
tert-butyl N-methyl-N-[2-(5-methylhexan-2-ylamino)ethyl]carbamate
CID 103780595
2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylazanium
CID 7006641
[2-hydroxy-6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexyl] acetate
CID 170985950
tert-butyl N-(2-aminooxyethyl)-N-methylcarbamate
CID 23398498
tert-butyl N-methyl-N-[3-(propan-2-ylamino)propyl]carbamate
CID 86663469
tert-butyl N-[3-(4-acetylphenyl)-3-hydroxypropyl]-N-methylcarbamate
CID 139836256

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-hydroxy-5-methylhexyl)-N-methylcarbamate?
The IUPAC name of tert-butyl N-(3-hydroxy-5-methylhexyl)-N-methylcarbamate (CID 91303071) is tert-butyl N-(3-hydroxy-5-methylhexyl)-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-(3-hydroxy-5-methylhexyl)-N-methylcarbamate?
The canonical SMILES for tert-butyl N-(3-hydroxy-5-methylhexyl)-N-methylcarbamate is CC(C)CC(O)CCN(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(3-hydroxy-5-methylhexyl)-N-methylcarbamate?
The InChIKey is SFVHZEHFNXBBFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO3/c1-10(2)9-11(15)7-8-14(6)12(16)17-13(3,4)5/h10-11,15H,7-9H2,1-6H3.
What are the key properties of tert-butyl N-(3-hydroxy-5-methylhexyl)-N-methylcarbamate?
tert-butyl N-(3-hydroxy-5-methylhexyl)-N-methylcarbamate has a molecular weight of 245.36 g/mol, XLogP of 2.65, 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-hydroxy-5-methylhexyl)-N-methylcarbamate is sourced from PubChem (CID 91303071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).