tert-butyl N-[1-(3-hydroxypropoxy)-2-methylpropan-2-yl]carbamate

C12H25NO4 — CID 59614772

IUPACtert-butyl N-[1-(3-hydroxypropoxy)-2-methylpropan-2-yl]carbamate
SMILESCC(C)(COCCCO)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H25NO4/c1-11(2,3)17-10(15)13-12(4,5)9-16-8-6-7-14/h14H,6-9H2,1-5H3,(H,13,15)
InChIKeyLODIWOCOPLVVTK-UHFFFAOYSA-N
MW247.33 g/mol
LogP1.69
Rot. Bonds6

About tert-butyl N-[1-(3-hydroxypropoxy)-2-methylpropan-2-yl]carbamate

tert-butyl N-[1-(3-hydroxypropoxy)-2-methylpropan-2-yl]carbamate (PubChem CID 59614772) has the molecular formula C12H25NO4 and a molecular weight of 247.33 g/mol. Its IUPAC name is tert-butyl N-[1-(3-hydroxypropoxy)-2-methylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(3-hydroxypropoxy)-2-methylpropan-2-yl]carbamate
PubChem CID59614772
Molecular FormulaC12H25NO4
Molecular Weight247.33 g/mol
Exact Mass247.18
IUPAC Nametert-butyl N-[1-(3-hydroxypropoxy)-2-methylpropan-2-yl]carbamate
SMILESCC(C)(COCCCO)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H25NO4/c1-11(2,3)17-10(15)13-12(4,5)9-16-8-6-7-14/h14H,6-9H2,1-5H3,(H,13,15)
InChIKeyLODIWOCOPLVVTK-UHFFFAOYSA-N
XLogP1.69
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.33
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(1,3-dihydroxy-2-methylpropan-2-yl)carbamate
CID 11593669
tert-butyl N-(1-hydroxy-2-methylpropan-2-yl)carbamate
CID 14578673
N-Boc-(R)-2-amino-3-methoxy-1-propanol
CID 15287812
tert-butyl N-(3-(hydroxymethyl)oxetan-3-yl)carbamate
CID 17915673
tert-butyl N-(1-hydroxy-3-methoxypropan-2-yl)carbamate
CID 17932109
tert-butyl N-(3-hydroxy-2-methylbutan-2-yl)carbamate
CID 86730181
tert-butyl N-[3-(1-hydroxyethyl)oxetan-3-yl]carbamate
CID 165120653
Tert-butyl [5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]carbamate
CID 45497366
tert-Butyl (1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl)carbamate
CID 545378
(S)-methyl 2-((tert-butoxycarbonyl)amino)-3-hydroxy-2-methylpropanoate
CID 10513799
2-t-Butoxycarbonylamino-2-ethylpropane-1,3-diol
CID 22279696
[(2S)-3-hydroxy-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] acetate
CID 102469835

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(3-hydroxypropoxy)-2-methylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(3-hydroxypropoxy)-2-methylpropan-2-yl]carbamate (CID 59614772) is tert-butyl N-[1-(3-hydroxypropoxy)-2-methylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(3-hydroxypropoxy)-2-methylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(3-hydroxypropoxy)-2-methylpropan-2-yl]carbamate is CC(C)(COCCCO)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-(3-hydroxypropoxy)-2-methylpropan-2-yl]carbamate?
The InChIKey is LODIWOCOPLVVTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO4/c1-11(2,3)17-10(15)13-12(4,5)9-16-8-6-7-14/h14H,6-9H2,1-5H3,(H,13,15).
What are the key properties of tert-butyl N-[1-(3-hydroxypropoxy)-2-methylpropan-2-yl]carbamate?
tert-butyl N-[1-(3-hydroxypropoxy)-2-methylpropan-2-yl]carbamate has a molecular weight of 247.33 g/mol, XLogP of 1.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(3-hydroxypropoxy)-2-methylpropan-2-yl]carbamate is sourced from PubChem (CID 59614772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).