tert-butyl N-[(2S)-3-oxohexan-2-yl]carbamate

C11H21NO3 — CID 75406864

IUPACtert-butyl N-[(2S)-3-oxohexan-2-yl]carbamate
SMILESCCCC(=O)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C11H21NO3/c1-6-7-9(13)8(2)12-10(14)15-11(3,4)5/h8H,6-7H2,1-5H3,(H,12,14)/t8-/m0/s1
InChIKeyDUOPVGCYEOHBPN-QMMMGPOBSA-N
MW215.29 g/mol
LogP2.27
Rot. Bonds4

About tert-butyl N-[(2S)-3-oxohexan-2-yl]carbamate

tert-butyl N-[(2S)-3-oxohexan-2-yl]carbamate (PubChem CID 75406864) has the molecular formula C11H21NO3 and a molecular weight of 215.29 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-oxohexan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-3-oxohexan-2-yl]carbamate
PubChem CID75406864
Molecular FormulaC11H21NO3
Molecular Weight215.29 g/mol
Exact Mass215.15
IUPAC Nametert-butyl N-[(2S)-3-oxohexan-2-yl]carbamate
SMILESCCCC(=O)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C11H21NO3/c1-6-7-9(13)8(2)12-10(14)15-11(3,4)5/h8H,6-7H2,1-5H3,(H,12,14)/t8-/m0/s1
InChIKeyDUOPVGCYEOHBPN-QMMMGPOBSA-N
XLogP2.27
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.29
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-(3-oxopentan-2-yl)carbamate
CID 64996768
tert-butyl N-[(2S)-3,6-dioxoheptan-2-yl]carbamate
CID 58195942
ethyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoate
CID 15674439
tert-butyl N-[(2R)-6-hydroxy-3-oxohexan-2-yl]carbamate
CID 160809924
tert-butyl N-[(2S)-7-hydroxy-3-oxoheptan-2-yl]carbamate
CID 75406863
tert-butyl N-(4-bromo-3-oxobutan-2-yl)carbamate
CID 112704269
tert-butyl N-[(2R)-4-bromo-3-oxobutan-2-yl]carbamate
CID 146049642
(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoic acid
CID 18631504
tert-butyl N-[(2R)-4-cyano-3-oxobutan-2-yl]carbamate
CID 178105123
ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 10913206
tert-butyl N-[(2S)-5-oxooctan-2-yl]carbamate
CID 138481067
2-[(2-methylpropan-2-yl)oxycarbonyl(15N)amino]propanoic acid
CID 168742763

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-oxohexan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-3-oxohexan-2-yl]carbamate (CID 75406864) is tert-butyl N-[(2S)-3-oxohexan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-3-oxohexan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-3-oxohexan-2-yl]carbamate is CCCC(=O)[C@H](C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-3-oxohexan-2-yl]carbamate?
The InChIKey is DUOPVGCYEOHBPN-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H21NO3/c1-6-7-9(13)8(2)12-10(14)15-11(3,4)5/h8H,6-7H2,1-5H3,(H,12,14)/t8-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-3-oxohexan-2-yl]carbamate?
tert-butyl N-[(2S)-3-oxohexan-2-yl]carbamate has a molecular weight of 215.29 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-3-oxohexan-2-yl]carbamate is sourced from PubChem (CID 75406864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).