ethyl (2R)-2-isocyanopropanoate

C6H9NO2 — CID 98042594

IUPACethyl (2R)-2-isocyanopropanoate
SMILES[C-]#[N+][C@H](C)C(=O)OCC
InChIInChI=1S/C6H9NO2/c1-4-9-6(8)5(2)7-3/h5H,4H2,1-2H3/t5-/m1/s1
InChIKeyAQUISJFHBNLTCK-RXMQYKEDSA-N
MW127.14 g/mol
LogP0.86
Rot. Bonds2

About ethyl (2R)-2-isocyanopropanoate

ethyl (2R)-2-isocyanopropanoate (PubChem CID 98042594) has the molecular formula C6H9NO2 and a molecular weight of 127.14 g/mol. Its IUPAC name is ethyl (2R)-2-isocyanopropanoate.

Molecular Properties

Compound Nameethyl (2R)-2-isocyanopropanoate
PubChem CID98042594
Molecular FormulaC6H9NO2
Molecular Weight127.14 g/mol
Exact Mass127.06
IUPAC Nameethyl (2R)-2-isocyanopropanoate
SMILES[C-]#[N+][C@H](C)C(=O)OCC
InChIInChI=1S/C6H9NO2/c1-4-9-6(8)5(2)7-3/h5H,4H2,1-2H3/t5-/m1/s1
InChIKeyAQUISJFHBNLTCK-RXMQYKEDSA-N
XLogP0.86
TPSA30.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.14
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze ethyl (2R)-2-isocyanopropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-isocyanopropanoate?
The IUPAC name of ethyl (2R)-2-isocyanopropanoate (CID 98042594) is ethyl (2R)-2-isocyanopropanoate.
What is the SMILES notation for ethyl (2R)-2-isocyanopropanoate?
The canonical SMILES for ethyl (2R)-2-isocyanopropanoate is [C-]#[N+][C@H](C)C(=O)OCC.
What is the InChIKey of ethyl (2R)-2-isocyanopropanoate?
The InChIKey is AQUISJFHBNLTCK-RXMQYKEDSA-N. The full InChI is InChI=1S/C6H9NO2/c1-4-9-6(8)5(2)7-3/h5H,4H2,1-2H3/t5-/m1/s1.
What are the key properties of ethyl (2R)-2-isocyanopropanoate?
ethyl (2R)-2-isocyanopropanoate has a molecular weight of 127.14 g/mol, XLogP of 0.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-isocyanopropanoate is sourced from PubChem (CID 98042594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).