methyl (2S)-2-isocyanatopropanoate

C5H7NO3 — CID 7019162

IUPACmethyl (2S)-2-isocyanatopropanoate
SMILESCOC(=O)[C@H](C)N=C=O
InChIInChI=1S/C5H7NO3/c1-4(6-3-7)5(8)9-2/h4H,1-2H3/t4-/m0/s1
InChIKeyZYILYULSVKLHKZ-BYPYZUCNSA-N
MW129.11 g/mol
LogP-0.12
Rot. Bonds2

About methyl (2S)-2-isocyanatopropanoate

methyl (2S)-2-isocyanatopropanoate (PubChem CID 7019162) has the molecular formula C5H7NO3 and a molecular weight of 129.11 g/mol. Its IUPAC name is methyl (2S)-2-isocyanatopropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-isocyanatopropanoate
PubChem CID7019162
Molecular FormulaC5H7NO3
Molecular Weight129.11 g/mol
Exact Mass129.04
IUPAC Namemethyl (2S)-2-isocyanatopropanoate
SMILESCOC(=O)[C@H](C)N=C=O
InChIInChI=1S/C5H7NO3/c1-4(6-3-7)5(8)9-2/h4H,1-2H3/t4-/m0/s1
InChIKeyZYILYULSVKLHKZ-BYPYZUCNSA-N
XLogP-0.12
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.11
LogP ≤ 5-0.12
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-isocyanatopropanoate?
The IUPAC name of methyl (2S)-2-isocyanatopropanoate (CID 7019162) is methyl (2S)-2-isocyanatopropanoate.
What is the SMILES notation for methyl (2S)-2-isocyanatopropanoate?
The canonical SMILES for methyl (2S)-2-isocyanatopropanoate is COC(=O)[C@H](C)N=C=O.
What is the InChIKey of methyl (2S)-2-isocyanatopropanoate?
The InChIKey is ZYILYULSVKLHKZ-BYPYZUCNSA-N. The full InChI is InChI=1S/C5H7NO3/c1-4(6-3-7)5(8)9-2/h4H,1-2H3/t4-/m0/s1.
What are the key properties of methyl (2S)-2-isocyanatopropanoate?
methyl (2S)-2-isocyanatopropanoate has a molecular weight of 129.11 g/mol, XLogP of -0.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-isocyanatopropanoate is sourced from PubChem (CID 7019162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).