ethyl (2S)-2-isocyanato-3-methylbutanoate

C8H13NO3 — CID 7018875

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

About ethyl (2S)-2-isocyanato-3-methylbutanoate

ethyl (2S)-2-isocyanato-3-methylbutanoate (PubChem CID 7018875) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is ethyl (2S)-2-isocyanato-3-methylbutanoate.

Molecular Properties

Compound Nameethyl (2S)-2-isocyanato-3-methylbutanoate
PubChem CID7018875
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Nameethyl (2S)-2-isocyanato-3-methylbutanoate
SMILESCCOC(=O)[C@@H](N=C=O)C(C)C
InChIInChI=1S/C8H13NO3/c1-4-12-8(11)7(6(2)3)9-5-10/h6-7H,4H2,1-3H3/t7-/m0/s1
InChIKeyLXPOIQVGVGYFJA-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 ethyl (2S)-2-isocyanato-3-methylbutanoate?
The IUPAC name of ethyl (2S)-2-isocyanato-3-methylbutanoate (CID 7018875) is ethyl (2S)-2-isocyanato-3-methylbutanoate.
What is the SMILES notation for ethyl (2S)-2-isocyanato-3-methylbutanoate?
The canonical SMILES for ethyl (2S)-2-isocyanato-3-methylbutanoate is CCOC(=O)[C@@H](N=C=O)C(C)C.
What is the InChIKey of ethyl (2S)-2-isocyanato-3-methylbutanoate?
The InChIKey is LXPOIQVGVGYFJA-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H13NO3/c1-4-12-8(11)7(6(2)3)9-5-10/h6-7H,4H2,1-3H3/t7-/m0/s1.
What are the key properties of ethyl (2S)-2-isocyanato-3-methylbutanoate?
ethyl (2S)-2-isocyanato-3-methylbutanoate 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 ethyl (2S)-2-isocyanato-3-methylbutanoate is sourced from PubChem (CID 7018875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).