tert-butyl 2-isocyano-4-methylpentanoate

C11H19NO2 — CID 75168707

IUPACtert-butyl 2-isocyano-4-methylpentanoate
SMILES[C-]#[N+]C(CC(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C11H19NO2/c1-8(2)7-9(12-6)10(13)14-11(3,4)5/h8-9H,7H2,1-5H3
InChIKeyDWQQLWKYJBVIIO-UHFFFAOYSA-N
MW197.28 g/mol
LogP2.66
Rot. Bonds3

About tert-butyl 2-isocyano-4-methylpentanoate

tert-butyl 2-isocyano-4-methylpentanoate (PubChem CID 75168707) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is tert-butyl 2-isocyano-4-methylpentanoate.

Molecular Properties

Compound Nametert-butyl 2-isocyano-4-methylpentanoate
PubChem CID75168707
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Nametert-butyl 2-isocyano-4-methylpentanoate
SMILES[C-]#[N+]C(CC(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C11H19NO2/c1-8(2)7-9(12-6)10(13)14-11(3,4)5/h8-9H,7H2,1-5H3
InChIKeyDWQQLWKYJBVIIO-UHFFFAOYSA-N
XLogP2.66
TPSA30.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl carbamate;2,4-dimethylpentane
CID 177025582
tert-butyl 2-(hydroxymethyl)-4-methylpentanoate
CID 86048935
(2S,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid
CID 10634159
(2S)-3-amino-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid
CID 87751195
5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid
CID 21222349
tert-butyl (2S,3S)-2,3-dihydroxybutanoate
CID 24741378
tert-butyl 2-(ethylamino)-4-methylpentanoate
CID 142936593
(2R)-4-amino-6-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]heptanoic acid
CID 71433229
tert-butyl (2S)-2-(2,2-dimethylpropylamino)-4-methylpentanoate
CID 86641982
tert-butyl (2S)-2-(methanesulfonamido)-4-methylpentanoate
CID 86641981
[(2S,3S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]azanium
CID 7009962
tert-butyl 2,4-diaminopentanoate;hydrochloride
CID 73010870

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-isocyano-4-methylpentanoate?
The IUPAC name of tert-butyl 2-isocyano-4-methylpentanoate (CID 75168707) is tert-butyl 2-isocyano-4-methylpentanoate.
What is the SMILES notation for tert-butyl 2-isocyano-4-methylpentanoate?
The canonical SMILES for tert-butyl 2-isocyano-4-methylpentanoate is [C-]#[N+]C(CC(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-isocyano-4-methylpentanoate?
The InChIKey is DWQQLWKYJBVIIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2/c1-8(2)7-9(12-6)10(13)14-11(3,4)5/h8-9H,7H2,1-5H3.
What are the key properties of tert-butyl 2-isocyano-4-methylpentanoate?
tert-butyl 2-isocyano-4-methylpentanoate has a molecular weight of 197.28 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-isocyano-4-methylpentanoate is sourced from PubChem (CID 75168707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).