tert-butyl (2R)-2-isocyanato-3-methylpentanoate

C11H19NO3 — CID 134987982

IUPACtert-butyl (2R)-2-isocyanato-3-methylpentanoate
SMILESCCC(C)[C@@H](N=C=O)C(=O)OC(C)(C)C
InChIInChI=1S/C11H19NO3/c1-6-8(2)9(12-7-13)10(14)15-11(3,4)5/h8-9H,6H2,1-5H3/t8?,9-/m1/s1
InChIKeyNTVCJSDRIHUXNL-YGPZHTELSA-N
MW213.28 g/mol
LogP2.08
Rot. Bonds4

About tert-butyl (2R)-2-isocyanato-3-methylpentanoate

tert-butyl (2R)-2-isocyanato-3-methylpentanoate (PubChem CID 134987982) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is tert-butyl (2R)-2-isocyanato-3-methylpentanoate.

Molecular Properties

Compound Nametert-butyl (2R)-2-isocyanato-3-methylpentanoate
PubChem CID134987982
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Nametert-butyl (2R)-2-isocyanato-3-methylpentanoate
SMILESCCC(C)[C@@H](N=C=O)C(=O)OC(C)(C)C
InChIInChI=1S/C11H19NO3/c1-6-8(2)9(12-7-13)10(14)15-11(3,4)5/h8-9H,6H2,1-5H3/t8?,9-/m1/s1
InChIKeyNTVCJSDRIHUXNL-YGPZHTELSA-N
XLogP2.08
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-isocyanatoheptanoate
CID 72558568
tert-butyl (2S)-2-isocyanato-5-oxohexanoate
CID 161090489
tert-butyl (2R)-2-aminobutanoate
CID 13283520
tert-butyl 2-[(R)-amino(hydroxy)methyl]butanoate
CID 87468995
(2S,3S)-2-[(1R)-1-hydroxy-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-methylpentanoic acid
CID 171975694
(2S,3S)-2-isocyanato-3-methylpentane
CID 95014485
2-isocyanato-3-methylpentane
CID 63109842
tert-butyl 2-(2-methylbutylsulfanyl)propanoate
CID 103749760
tert-butyl (2S,3R)-2-[[amino-(2,2,2-trichloroethoxysulfonylamino)methylidene]amino]-3-methylpentanoate
CID 135076107
tert-butyl (2S,3S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]pentanoate
CID 103940412
butyl 2-isocyanato-3-methylbutanoate
CID 89171487
tert-butyl (2S)-2-(aminomethyl)butanoate
CID 129371399

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-isocyanato-3-methylpentanoate?
The IUPAC name of tert-butyl (2R)-2-isocyanato-3-methylpentanoate (CID 134987982) is tert-butyl (2R)-2-isocyanato-3-methylpentanoate.
What is the SMILES notation for tert-butyl (2R)-2-isocyanato-3-methylpentanoate?
The canonical SMILES for tert-butyl (2R)-2-isocyanato-3-methylpentanoate is CCC(C)[C@@H](N=C=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-2-isocyanato-3-methylpentanoate?
The InChIKey is NTVCJSDRIHUXNL-YGPZHTELSA-N. The full InChI is InChI=1S/C11H19NO3/c1-6-8(2)9(12-7-13)10(14)15-11(3,4)5/h8-9H,6H2,1-5H3/t8?,9-/m1/s1.
What are the key properties of tert-butyl (2R)-2-isocyanato-3-methylpentanoate?
tert-butyl (2R)-2-isocyanato-3-methylpentanoate has a molecular weight of 213.28 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-isocyanato-3-methylpentanoate is sourced from PubChem (CID 134987982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).