tert-butyl N-[(2S,3R,4S)-1-cyano-2-hydroxy-4-methylhexan-3-yl]carbamate

C13H24N2O3 — CID 10999683

IUPACtert-butyl N-[(2S,3R,4S)-1-cyano-2-hydroxy-4-methylhexan-3-yl]carbamate
SMILESCCC(C)[C@@H](NC(=O)OC(C)(C)C)[C@@H](O)CC#N
InChIInChI=1S/C13H24N2O3/c1-6-9(2)11(10(16)7-8-14)15-12(17)18-13(3,4)5/h9-11,16H,6-7H2,1-5H3,(H,15,17)/t9?,10-,11+/m0/s1
InChIKeyLJDZYKFZUUYBOU-QXXIUIOUSA-N
MW256.35 g/mol
LogP2.20
Rot. Bonds5

About tert-butyl N-[(2S,3R,4S)-1-cyano-2-hydroxy-4-methylhexan-3-yl]carbamate

tert-butyl N-[(2S,3R,4S)-1-cyano-2-hydroxy-4-methylhexan-3-yl]carbamate (PubChem CID 10999683) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R,4S)-1-cyano-2-hydroxy-4-methylhexan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3R,4S)-1-cyano-2-hydroxy-4-methylhexan-3-yl]carbamate
PubChem CID10999683
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Nametert-butyl N-[(2S,3R,4S)-1-cyano-2-hydroxy-4-methylhexan-3-yl]carbamate
SMILESCCC(C)[C@@H](NC(=O)OC(C)(C)C)[C@@H](O)CC#N
InChIInChI=1S/C13H24N2O3/c1-6-9(2)11(10(16)7-8-14)15-12(17)18-13(3,4)5/h9-11,16H,6-7H2,1-5H3,(H,15,17)/t9?,10-,11+/m0/s1
InChIKeyLJDZYKFZUUYBOU-QXXIUIOUSA-N
XLogP2.20
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-(1-cyano-3-methylbutan-2-yl)carbamate
CID 85303813
tert-butyl N-(1-chloro-2-cyanoethyl)carbamate
CID 176891627
tert-butyl N-(1-cyano-4-methylpentan-2-yl)carbamate
CID 14925138
tert-butyl N-[(1R,2S,3S)-1-dimethoxyphosphoryl-1-hydroxy-3-methylpentan-2-yl]carbamate
CID 101252494
(2S)-3-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7019872
(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate
CID 87795968
tert-butyl N-[(2S,3R)-4-cyano-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 68888451
tert-butyl N-[(2R)-4-cyano-3-oxobutan-2-yl]carbamate
CID 178105123
tert-butyl N-[(2S,3S)-3-hydroxypentan-2-yl]carbamate;ethane;molecular hydrogen
CID 144591557
tert-butyl N-(1-cyano-1-hydroxypropan-2-yl)carbamate
CID 545704
tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 87856844
tert-butyl N-[(2S,3S,4R)-1-cyano-3,4-dihydroxyhex-5-en-2-yl]carbamate
CID 10515230

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3R,4S)-1-cyano-2-hydroxy-4-methylhexan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3R,4S)-1-cyano-2-hydroxy-4-methylhexan-3-yl]carbamate (CID 10999683) is tert-butyl N-[(2S,3R,4S)-1-cyano-2-hydroxy-4-methylhexan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3R,4S)-1-cyano-2-hydroxy-4-methylhexan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3R,4S)-1-cyano-2-hydroxy-4-methylhexan-3-yl]carbamate is CCC(C)[C@@H](NC(=O)OC(C)(C)C)[C@@H](O)CC#N.
What is the InChIKey of tert-butyl N-[(2S,3R,4S)-1-cyano-2-hydroxy-4-methylhexan-3-yl]carbamate?
The InChIKey is LJDZYKFZUUYBOU-QXXIUIOUSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-6-9(2)11(10(16)7-8-14)15-12(17)18-13(3,4)5/h9-11,16H,6-7H2,1-5H3,(H,15,17)/t9?,10-,11+/m0/s1.
What are the key properties of tert-butyl N-[(2S,3R,4S)-1-cyano-2-hydroxy-4-methylhexan-3-yl]carbamate?
tert-butyl N-[(2S,3R,4S)-1-cyano-2-hydroxy-4-methylhexan-3-yl]carbamate has a molecular weight of 256.35 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3R,4S)-1-cyano-2-hydroxy-4-methylhexan-3-yl]carbamate is sourced from PubChem (CID 10999683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).