tert-butyl N-(6-hydroxy-5-methylhexyl)carbamate

C12H25NO3 — CID 10868138

IUPACtert-butyl N-(6-hydroxy-5-methylhexyl)carbamate
SMILESCC(CO)CCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C12H25NO3/c1-10(9-14)7-5-6-8-13-11(15)16-12(2,3)4/h10,14H,5-9H2,1-4H3,(H,13,15)
InChIKeySCZMSFICLBTFNY-UHFFFAOYSA-N
MW231.34 g/mol
LogP2.31
Rot. Bonds6

About tert-butyl N-(6-hydroxy-5-methylhexyl)carbamate

tert-butyl N-(6-hydroxy-5-methylhexyl)carbamate (PubChem CID 10868138) has the molecular formula C12H25NO3 and a molecular weight of 231.34 g/mol. Its IUPAC name is tert-butyl N-(6-hydroxy-5-methylhexyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(6-hydroxy-5-methylhexyl)carbamate
PubChem CID10868138
Molecular FormulaC12H25NO3
Molecular Weight231.34 g/mol
Exact Mass231.18
IUPAC Nametert-butyl N-(6-hydroxy-5-methylhexyl)carbamate
SMILESCC(CO)CCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C12H25NO3/c1-10(9-14)7-5-6-8-13-11(15)16-12(2,3)4/h10,14H,5-9H2,1-4H3,(H,13,15)
InChIKeySCZMSFICLBTFNY-UHFFFAOYSA-N
XLogP2.31
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[6-hydroxy-5-(hydroxymethyl)hexyl]carbamate
CID 142613690
tert-butyl N-(5-hydroxyhexyl)carbamate
CID 130586251
tert-butyl N-(6-methylheptyl)carbamate
CID 143166499
(2S)-2-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 167971322
tert-butyl N-[(5R)-5-aminohexyl]carbamate
CID 59986272
6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-ylcarbamic acid
CID 141446573
tert-butyl N-[(4S)-4,5-dihydroxypentyl]carbamate
CID 89422751
tert-butyl N-[2-methyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptan-3-yl]carbamate
CID 139570514
(2S)-2-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 10586563
tert-butyl N-[(5R)-5-amino-5-fluoropentyl]carbamate
CID 90126597
tert-butyl N-[(5S)-5,6-diaminohexyl]carbamate
CID 10704705
tert-butyl N-[(5S)-5-amino-6,6-dihydroxyhexyl]carbamate
CID 165157652

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(6-hydroxy-5-methylhexyl)carbamate?
The IUPAC name of tert-butyl N-(6-hydroxy-5-methylhexyl)carbamate (CID 10868138) is tert-butyl N-(6-hydroxy-5-methylhexyl)carbamate.
What is the SMILES notation for tert-butyl N-(6-hydroxy-5-methylhexyl)carbamate?
The canonical SMILES for tert-butyl N-(6-hydroxy-5-methylhexyl)carbamate is CC(CO)CCCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(6-hydroxy-5-methylhexyl)carbamate?
The InChIKey is SCZMSFICLBTFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO3/c1-10(9-14)7-5-6-8-13-11(15)16-12(2,3)4/h10,14H,5-9H2,1-4H3,(H,13,15).
What are the key properties of tert-butyl N-(6-hydroxy-5-methylhexyl)carbamate?
tert-butyl N-(6-hydroxy-5-methylhexyl)carbamate has a molecular weight of 231.34 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(6-hydroxy-5-methylhexyl)carbamate is sourced from PubChem (CID 10868138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).