(2S)-2-isocyanato-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]butane

C11H21NO2 — CID 58818488

IUPAC(2S)-2-isocyanato-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]butane
SMILESCC(C)(C)OC[C@@H](N=C=O)C(C)(C)C
InChIInChI=1S/C11H21NO2/c1-10(2,3)9(12-8-13)7-14-11(4,5)6/h9H,7H2,1-6H3/t9-/m1/s1
InChIKeyBGOFVHNBUWNOSH-SECBINFHSA-N
MW199.29 g/mol
LogP2.55
Rot. Bonds3

About (2S)-2-isocyanato-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]butane

(2S)-2-isocyanato-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]butane (PubChem CID 58818488) has the molecular formula C11H21NO2 and a molecular weight of 199.29 g/mol. Its IUPAC name is (2S)-2-isocyanato-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]butane.

Molecular Properties

Compound Name(2S)-2-isocyanato-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]butane
PubChem CID58818488
Molecular FormulaC11H21NO2
Molecular Weight199.29 g/mol
Exact Mass199.16
IUPAC Name(2S)-2-isocyanato-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]butane
SMILESCC(C)(C)OC[C@@H](N=C=O)C(C)(C)C
InChIInChI=1S/C11H21NO2/c1-10(2,3)9(12-8-13)7-14-11(4,5)6/h9H,7H2,1-6H3/t9-/m1/s1
InChIKeyBGOFVHNBUWNOSH-SECBINFHSA-N
XLogP2.55
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.29
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

1,3-bis(2-isocyanatopropoxy)-2,2-bis(2-isocyanatopropoxymethyl)propane
CID 137476685
(2S)-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]butan-2-amine
CID 28998269
2-(2,2-diethoxyethoxy)-2-methylpropane
CID 63628405
2,3,4,4-tetramethyl-1-[(2-methylpropan-2-yl)oxy]pentane
CID 149345110
(2R)-2,4-dimethyl-1-[(2-methylpropan-2-yl)oxy]pentane
CID 174384089
3-[1-[(2-methylpropan-2-yl)oxy]propan-2-yloxy]propanoic acid
CID 87458955
2-(2,2-diisocyanatoethoxy)-1,1-diisocyanatoethane
CID 57304051
2-(methylamino)-3-[(2-methylpropan-2-yl)oxy]propanoic acid
CID 23363391
3-[1-[1-[(2-methylpropan-2-yl)oxy]propan-2-yloxy]propan-2-yloxy]propanoic acid
CID 87458831
(2S,3S,4R,5S)-3,4-dimethoxy-1,6-bis[(2-methylpropan-2-yl)oxy]hexane-2,5-diol
CID 100936590
(2S)-2-(methylamino)-3-[(2-methylpropan-2-yl)oxy]propanamide
CID 89152720
tert-butyl (2R)-2-isocyanato-3-methylpentanoate
CID 134987982

Frequently Asked Questions

What is the IUPAC name of (2S)-2-isocyanato-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]butane?
The IUPAC name of (2S)-2-isocyanato-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]butane (CID 58818488) is (2S)-2-isocyanato-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]butane.
What is the SMILES notation for (2S)-2-isocyanato-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]butane?
The canonical SMILES for (2S)-2-isocyanato-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]butane is CC(C)(C)OC[C@@H](N=C=O)C(C)(C)C.
What is the InChIKey of (2S)-2-isocyanato-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]butane?
The InChIKey is BGOFVHNBUWNOSH-SECBINFHSA-N. The full InChI is InChI=1S/C11H21NO2/c1-10(2,3)9(12-8-13)7-14-11(4,5)6/h9H,7H2,1-6H3/t9-/m1/s1.
What are the key properties of (2S)-2-isocyanato-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]butane?
(2S)-2-isocyanato-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]butane has a molecular weight of 199.29 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-isocyanato-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]butane is sourced from PubChem (CID 58818488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).