tert-butyl N-(2-cyano-6-hydroxy-2-methylhexan-3-yl)carbamate

C13H24N2O3 — CID 175092269

IUPACtert-butyl N-(2-cyano-6-hydroxy-2-methylhexan-3-yl)carbamate
SMILESCC(C)(C)OC(=O)NC(CCCO)C(C)(C)C#N
InChIInChI=1S/C13H24N2O3/c1-12(2,3)18-11(17)15-10(7-6-8-16)13(4,5)9-14/h10,16H,6-8H2,1-5H3,(H,15,17)
InChIKeySYBHKACVHWMNTR-UHFFFAOYSA-N
MW256.35 g/mol
LogP2.20
Rot. Bonds5

About tert-butyl N-(2-cyano-6-hydroxy-2-methylhexan-3-yl)carbamate

tert-butyl N-(2-cyano-6-hydroxy-2-methylhexan-3-yl)carbamate (PubChem CID 175092269) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is tert-butyl N-(2-cyano-6-hydroxy-2-methylhexan-3-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-cyano-6-hydroxy-2-methylhexan-3-yl)carbamate
PubChem CID175092269
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Nametert-butyl N-(2-cyano-6-hydroxy-2-methylhexan-3-yl)carbamate
SMILESCC(C)(C)OC(=O)NC(CCCO)C(C)(C)C#N
InChIInChI=1S/C13H24N2O3/c1-12(2,3)18-11(17)15-10(7-6-8-16)13(4,5)9-14/h10,16H,6-8H2,1-5H3,(H,15,17)
InChIKeySYBHKACVHWMNTR-UHFFFAOYSA-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

(2-cyano-6-hydroxy-2-methylhexan-3-yl)carbamic acid
CID 138487550
tert-butyl N-(6-hydroxy-2-methylhexan-3-yl)carbamate
CID 85361327
tert-butyl (2S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 10062769
(2S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 10728329
tert-butyl N-(1,5-dihydroxypentan-2-yl)carbamate;cyclopropane
CID 176970669
tert-butyl N-(1-hydroxy-3,3-dimethylbutan-2-yl)carbamate
CID 5067288
tert-butyl N-(7-hydroxyheptan-3-yl)carbamate
CID 142913941
tert-butyl (2R)-6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 86315819
tert-butyl (2S)-6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 10924706
(5S)-2-(3-hydroxypropyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioic acid
CID 89439150
tert-butyl N-[(1S)-1-cyanopentyl]carbamate
CID 22881859
tert-butyl N-[(2R)-6-hydroxy-3-oxohexan-2-yl]carbamate
CID 160809924

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-cyano-6-hydroxy-2-methylhexan-3-yl)carbamate?
The IUPAC name of tert-butyl N-(2-cyano-6-hydroxy-2-methylhexan-3-yl)carbamate (CID 175092269) is tert-butyl N-(2-cyano-6-hydroxy-2-methylhexan-3-yl)carbamate.
What is the SMILES notation for tert-butyl N-(2-cyano-6-hydroxy-2-methylhexan-3-yl)carbamate?
The canonical SMILES for tert-butyl N-(2-cyano-6-hydroxy-2-methylhexan-3-yl)carbamate is CC(C)(C)OC(=O)NC(CCCO)C(C)(C)C#N.
What is the InChIKey of tert-butyl N-(2-cyano-6-hydroxy-2-methylhexan-3-yl)carbamate?
The InChIKey is SYBHKACVHWMNTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-12(2,3)18-11(17)15-10(7-6-8-16)13(4,5)9-14/h10,16H,6-8H2,1-5H3,(H,15,17).
What are the key properties of tert-butyl N-(2-cyano-6-hydroxy-2-methylhexan-3-yl)carbamate?
tert-butyl N-(2-cyano-6-hydroxy-2-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-(2-cyano-6-hydroxy-2-methylhexan-3-yl)carbamate is sourced from PubChem (CID 175092269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).