ethyl (2S)-2-isocyanato-4-methylpentanoate

C9H15NO3 — CID 7568837

IUPACethyl (2S)-2-isocyanato-4-methylpentanoate
SMILESCCOC(=O)[C@H](CC(C)C)N=C=O
InChIInChI=1S/C9H15NO3/c1-4-13-9(12)8(10-6-11)5-7(2)3/h7-8H,4-5H2,1-3H3/t8-/m0/s1
InChIKeySSTQICMSRVMLQN-QMMMGPOBSA-N
MW185.22 g/mol
LogP1.30
Rot. Bonds5

About ethyl (2S)-2-isocyanato-4-methylpentanoate

ethyl (2S)-2-isocyanato-4-methylpentanoate (PubChem CID 7568837) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is ethyl (2S)-2-isocyanato-4-methylpentanoate.

Molecular Properties

Compound Nameethyl (2S)-2-isocyanato-4-methylpentanoate
PubChem CID7568837
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Nameethyl (2S)-2-isocyanato-4-methylpentanoate
SMILESCCOC(=O)[C@H](CC(C)C)N=C=O
InChIInChI=1S/C9H15NO3/c1-4-13-9(12)8(10-6-11)5-7(2)3/h7-8H,4-5H2,1-3H3/t8-/m0/s1
InChIKeySSTQICMSRVMLQN-QMMMGPOBSA-N
XLogP1.30
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 51.30
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-4-methylpentanoate?
The IUPAC name of ethyl (2S)-2-isocyanato-4-methylpentanoate (CID 7568837) is ethyl (2S)-2-isocyanato-4-methylpentanoate.
What is the SMILES notation for ethyl (2S)-2-isocyanato-4-methylpentanoate?
The canonical SMILES for ethyl (2S)-2-isocyanato-4-methylpentanoate is CCOC(=O)[C@H](CC(C)C)N=C=O.
What is the InChIKey of ethyl (2S)-2-isocyanato-4-methylpentanoate?
The InChIKey is SSTQICMSRVMLQN-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H15NO3/c1-4-13-9(12)8(10-6-11)5-7(2)3/h7-8H,4-5H2,1-3H3/t8-/m0/s1.
What are the key properties of ethyl (2S)-2-isocyanato-4-methylpentanoate?
ethyl (2S)-2-isocyanato-4-methylpentanoate has a molecular weight of 185.22 g/mol, XLogP of 1.30, 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-4-methylpentanoate is sourced from PubChem (CID 7568837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).