prop-2-enyl (2R)-2-isocyanato-4-methylpentanoate

C10H15NO3 — CID 134915997

IUPACprop-2-enyl (2R)-2-isocyanato-4-methylpentanoate
SMILESC=CCOC(=O)[C@@H](CC(C)C)N=C=O
InChIInChI=1S/C10H15NO3/c1-4-5-14-10(13)9(11-7-12)6-8(2)3/h4,8-9H,1,5-6H2,2-3H3/t9-/m1/s1
InChIKeyABJSOKUUFGLNAK-SECBINFHSA-N
MW197.23 g/mol
LogP1.47
Rot. Bonds6

About prop-2-enyl (2R)-2-isocyanato-4-methylpentanoate

prop-2-enyl (2R)-2-isocyanato-4-methylpentanoate (PubChem CID 134915997) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is prop-2-enyl (2R)-2-isocyanato-4-methylpentanoate.

Molecular Properties

Compound Nameprop-2-enyl (2R)-2-isocyanato-4-methylpentanoate
PubChem CID134915997
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Nameprop-2-enyl (2R)-2-isocyanato-4-methylpentanoate
SMILESC=CCOC(=O)[C@@H](CC(C)C)N=C=O
InChIInChI=1S/C10H15NO3/c1-4-5-14-10(13)9(11-7-12)6-8(2)3/h4,8-9H,1,5-6H2,2-3H3/t9-/m1/s1
InChIKeyABJSOKUUFGLNAK-SECBINFHSA-N
XLogP1.47
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 51.47
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

prop-2-enyl 2-isocyanatohexanoate
CID 22163533
prop-2-enyl 2-hydroxy-4-methylpentanoate
CID 18724155
prop-2-enyl 2-aminopropanoate
CID 91515395
bis(prop-2-enyl) 2-hydroxypropanedioate
CID 14329928
azane;butan-1-ol;2-isocyanato-4-methylpentanoic acid
CID 174638441
ethane;propane;prop-2-enyl 2-methylpropanoate
CID 158123161
prop-2-enyl 2-methylpent-4-enoate
CID 59817388
CID 58877383
CID 58877383
[(2S)-1-oxo-1-prop-2-enoxypropan-2-yl]azanium chloride
CID 10877479
prop-2-enyl (2S)-3-amino-2-methylpropanoate
CID 59815575
dipropan-2-yl (2S)-2-isocyanatobutanedioate
CID 131850543
prop-2-enyl (2S)-3-methyl-2-nitrosobutanoate
CID 166857606

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2R)-2-isocyanato-4-methylpentanoate?
The IUPAC name of prop-2-enyl (2R)-2-isocyanato-4-methylpentanoate (CID 134915997) is prop-2-enyl (2R)-2-isocyanato-4-methylpentanoate.
What is the SMILES notation for prop-2-enyl (2R)-2-isocyanato-4-methylpentanoate?
The canonical SMILES for prop-2-enyl (2R)-2-isocyanato-4-methylpentanoate is C=CCOC(=O)[C@@H](CC(C)C)N=C=O.
What is the InChIKey of prop-2-enyl (2R)-2-isocyanato-4-methylpentanoate?
The InChIKey is ABJSOKUUFGLNAK-SECBINFHSA-N. The full InChI is InChI=1S/C10H15NO3/c1-4-5-14-10(13)9(11-7-12)6-8(2)3/h4,8-9H,1,5-6H2,2-3H3/t9-/m1/s1.
What are the key properties of prop-2-enyl (2R)-2-isocyanato-4-methylpentanoate?
prop-2-enyl (2R)-2-isocyanato-4-methylpentanoate has a molecular weight of 197.23 g/mol, XLogP of 1.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2R)-2-isocyanato-4-methylpentanoate is sourced from PubChem (CID 134915997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).