tert-butyl N-(3-ethyl-1-hydroxypentan-3-yl)carbamate

C12H25NO3 — CID 131125544

IUPACtert-butyl N-(3-ethyl-1-hydroxypentan-3-yl)carbamate
SMILESCCC(CC)(CCO)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H25NO3/c1-6-12(7-2,8-9-14)13-10(15)16-11(3,4)5/h14H,6-9H2,1-5H3,(H,13,15)
InChIKeyXJNWXGMPIROJIM-UHFFFAOYSA-N
MW231.34 g/mol
LogP2.45
Rot. Bonds5

About tert-butyl N-(3-ethyl-1-hydroxypentan-3-yl)carbamate

tert-butyl N-(3-ethyl-1-hydroxypentan-3-yl)carbamate (PubChem CID 131125544) has the molecular formula C12H25NO3 and a molecular weight of 231.34 g/mol. Its IUPAC name is tert-butyl N-(3-ethyl-1-hydroxypentan-3-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-ethyl-1-hydroxypentan-3-yl)carbamate
PubChem CID131125544
Molecular FormulaC12H25NO3
Molecular Weight231.34 g/mol
Exact Mass231.18
IUPAC Nametert-butyl N-(3-ethyl-1-hydroxypentan-3-yl)carbamate
SMILESCCC(CC)(CCO)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H25NO3/c1-6-12(7-2,8-9-14)13-10(15)16-11(3,4)5/h14H,6-9H2,1-5H3,(H,13,15)
InChIKeyXJNWXGMPIROJIM-UHFFFAOYSA-N
XLogP2.45
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[3-(hydroxymethyl)pentan-3-yl]carbamate
CID 62517962
2-[[2-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]propanoic acid
CID 107251605
tert-butyl N-[3-[(2,2-dimethylpropylamino)methyl]pentan-3-yl]carbamate
CID 103714780
(2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 39870673
2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propylpentanoic acid
CID 2762257
tert-butyl N-[3-[[bis(dimethylamino)methylideneamino]methyl]pentan-3-yl]carbamate;hydroiodide
CID 111757918
tert-butyl N-[3-[[[amino-(tert-butylamino)methylidene]amino]methyl]pentan-3-yl]carbamate
CID 111757891
tert-butyl N-[2-(3-ethylpentan-3-ylamino)ethyl]carbamate
CID 115654968
tert-butyl N-[3-[[(3-methylcyclobutyl)amino]methyl]pentan-3-yl]carbamate
CID 104859858
tert-butyl N-(5-hydroxy-3,3-dimethylpentyl)carbamate
CID 86028262
2-hydroxyethyl N-(3-ethylpentan-3-yl)carbamate
CID 79349873
(2R)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
CID 148575187

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-ethyl-1-hydroxypentan-3-yl)carbamate?
The IUPAC name of tert-butyl N-(3-ethyl-1-hydroxypentan-3-yl)carbamate (CID 131125544) is tert-butyl N-(3-ethyl-1-hydroxypentan-3-yl)carbamate.
What is the SMILES notation for tert-butyl N-(3-ethyl-1-hydroxypentan-3-yl)carbamate?
The canonical SMILES for tert-butyl N-(3-ethyl-1-hydroxypentan-3-yl)carbamate is CCC(CC)(CCO)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(3-ethyl-1-hydroxypentan-3-yl)carbamate?
The InChIKey is XJNWXGMPIROJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO3/c1-6-12(7-2,8-9-14)13-10(15)16-11(3,4)5/h14H,6-9H2,1-5H3,(H,13,15).
What are the key properties of tert-butyl N-(3-ethyl-1-hydroxypentan-3-yl)carbamate?
tert-butyl N-(3-ethyl-1-hydroxypentan-3-yl)carbamate has a molecular weight of 231.34 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-ethyl-1-hydroxypentan-3-yl)carbamate is sourced from PubChem (CID 131125544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).