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

C12H13NO3 — CID 7021467

IUPACethyl (2S)-2-isocyanato-3-phenylpropanoate
SMILESCCOC(=O)[C@H](Cc1ccccc1)N=C=O
InChIInChI=1S/C12H13NO3/c1-2-16-12(15)11(13-9-14)8-10-6-4-3-5-7-10/h3-7,11H,2,8H2,1H3/t11-/m0/s1
InChIKeyLHLIGPDDSKJRQN-NSHDSACASA-N
MW219.24 g/mol
LogP1.50
Rot. Bonds5

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

ethyl (2S)-2-isocyanato-3-phenylpropanoate (PubChem CID 7021467) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is ethyl (2S)-2-isocyanato-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-isocyanato-3-phenylpropanoate
PubChem CID7021467
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Nameethyl (2S)-2-isocyanato-3-phenylpropanoate
SMILESCCOC(=O)[C@H](Cc1ccccc1)N=C=O
InChIInChI=1S/C12H13NO3/c1-2-16-12(15)11(13-9-14)8-10-6-4-3-5-7-10/h3-7,11H,2,8H2,1H3/t11-/m0/s1
InChIKeyLHLIGPDDSKJRQN-NSHDSACASA-N
XLogP1.50
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.50
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-phenylpropanoate?
The IUPAC name of ethyl (2S)-2-isocyanato-3-phenylpropanoate (CID 7021467) is ethyl (2S)-2-isocyanato-3-phenylpropanoate.
What is the SMILES notation for ethyl (2S)-2-isocyanato-3-phenylpropanoate?
The canonical SMILES for ethyl (2S)-2-isocyanato-3-phenylpropanoate is CCOC(=O)[C@H](Cc1ccccc1)N=C=O.
What is the InChIKey of ethyl (2S)-2-isocyanato-3-phenylpropanoate?
The InChIKey is LHLIGPDDSKJRQN-NSHDSACASA-N. The full InChI is InChI=1S/C12H13NO3/c1-2-16-12(15)11(13-9-14)8-10-6-4-3-5-7-10/h3-7,11H,2,8H2,1H3/t11-/m0/s1.
What are the key properties of ethyl (2S)-2-isocyanato-3-phenylpropanoate?
ethyl (2S)-2-isocyanato-3-phenylpropanoate has a molecular weight of 219.24 g/mol, XLogP of 1.50, 5 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-phenylpropanoate is sourced from PubChem (CID 7021467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).