methyl (2S)-2-isocyanato-4-methylpentanoate

C8H13NO3 — CID 7019163

IUPACmethyl (2S)-2-isocyanato-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)N=C=O
InChIInChI=1S/C8H13NO3/c1-6(2)4-7(9-5-10)8(11)12-3/h6-7H,4H2,1-3H3/t7-/m0/s1
InChIKeyUWFLIWPVRTVDNO-ZETCQYMHSA-N
MW171.20 g/mol
LogP0.91
Rot. Bonds4

About methyl (2S)-2-isocyanato-4-methylpentanoate

methyl (2S)-2-isocyanato-4-methylpentanoate (PubChem CID 7019163) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is methyl (2S)-2-isocyanato-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-isocyanato-4-methylpentanoate
PubChem CID7019163
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Namemethyl (2S)-2-isocyanato-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)N=C=O
InChIInChI=1S/C8H13NO3/c1-6(2)4-7(9-5-10)8(11)12-3/h6-7H,4H2,1-3H3/t7-/m0/s1
InChIKeyUWFLIWPVRTVDNO-ZETCQYMHSA-N
XLogP0.91
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.91
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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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-isocyanato-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-isocyanato-4-methylpentanoate (CID 7019163) is methyl (2S)-2-isocyanato-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-isocyanato-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-isocyanato-4-methylpentanoate is COC(=O)[C@H](CC(C)C)N=C=O.
What is the InChIKey of methyl (2S)-2-isocyanato-4-methylpentanoate?
The InChIKey is UWFLIWPVRTVDNO-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H13NO3/c1-6(2)4-7(9-5-10)8(11)12-3/h6-7H,4H2,1-3H3/t7-/m0/s1.
What are the key properties of methyl (2S)-2-isocyanato-4-methylpentanoate?
methyl (2S)-2-isocyanato-4-methylpentanoate has a molecular weight of 171.20 g/mol, XLogP of 0.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-isocyanato-4-methylpentanoate is sourced from PubChem (CID 7019163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).