ethyl (2R)-2-isocyanatopropanoate

C6H9NO3 — CID 7568610

IUPACethyl (2R)-2-isocyanatopropanoate
SMILESCCOC(=O)[C@@H](C)N=C=O
InChIInChI=1S/C6H9NO3/c1-3-10-6(9)5(2)7-4-8/h5H,3H2,1-2H3/t5-/m1/s1
InChIKeyPFIQRPNWLUAMOF-RXMQYKEDSA-N
MW143.14 g/mol
LogP0.27
Rot. Bonds3

About ethyl (2R)-2-isocyanatopropanoate

ethyl (2R)-2-isocyanatopropanoate (PubChem CID 7568610) has the molecular formula C6H9NO3 and a molecular weight of 143.14 g/mol. Its IUPAC name is ethyl (2R)-2-isocyanatopropanoate.

Molecular Properties

Compound Nameethyl (2R)-2-isocyanatopropanoate
PubChem CID7568610
Molecular FormulaC6H9NO3
Molecular Weight143.14 g/mol
Exact Mass143.06
IUPAC Nameethyl (2R)-2-isocyanatopropanoate
SMILESCCOC(=O)[C@@H](C)N=C=O
InChIInChI=1S/C6H9NO3/c1-3-10-6(9)5(2)7-4-8/h5H,3H2,1-2H3/t5-/m1/s1
InChIKeyPFIQRPNWLUAMOF-RXMQYKEDSA-N
XLogP0.27
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.14
LogP ≤ 50.27
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'}

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

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

Launch Full Analysis

Related Compounds

Ethyl isocyanatoacetate
CID 76283
Ethyl 2-isothiocyanatopropanoate
CID 142361
Butyl isocyanatoacetate
CID 86921
Ethyl 2-isocyanatopropionate
CID 550681
2-Isocyanatoethyl propionate
CID 134347
Ethyl 2-isocyanato-3-methylbutanoate
CID 2759395
methyl (2S)-2-isocyanatopropanoate
CID 7019162
methyl (2R)-2-isocyanatopropanoate
CID 7159635
Methyl 2-isocyanatopropanoate
CID 2759403
Ethyl 2-isocyanato-2-methylpropanoate
CID 21709191
Ethyl 4,5-dihydro-1,3-oxazole-4-carboxylate
CID 54327806
Propanoic acid, 2-isocyanato-, ethyl ester, (2S)-
CID 7018874

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-isocyanatopropanoate?
The IUPAC name of ethyl (2R)-2-isocyanatopropanoate (CID 7568610) is ethyl (2R)-2-isocyanatopropanoate.
What is the SMILES notation for ethyl (2R)-2-isocyanatopropanoate?
The canonical SMILES for ethyl (2R)-2-isocyanatopropanoate is CCOC(=O)[C@@H](C)N=C=O.
What is the InChIKey of ethyl (2R)-2-isocyanatopropanoate?
The InChIKey is PFIQRPNWLUAMOF-RXMQYKEDSA-N. The full InChI is InChI=1S/C6H9NO3/c1-3-10-6(9)5(2)7-4-8/h5H,3H2,1-2H3/t5-/m1/s1.
What are the key properties of ethyl (2R)-2-isocyanatopropanoate?
ethyl (2R)-2-isocyanatopropanoate has a molecular weight of 143.14 g/mol, XLogP of 0.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-isocyanatopropanoate is sourced from PubChem (CID 7568610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).