ethyl (2S)-2-cyano-3-cycloheptyliminopropanoate

C13H20N2O2 — CID 8811460

IUPACethyl (2S)-2-cyano-3-cycloheptyliminopropanoate
SMILESCCOC(=O)[C@H](C#N)/C=N/C1CCCCCC1
InChIInChI=1S/C13H20N2O2/c1-2-17-13(16)11(9-14)10-15-12-7-5-3-4-6-8-12/h10-12H,2-8H2,1H3/b15-10+/t11-/m1/s1
InChIKeyDSRXRSOBZJGJCN-HGLKBHAMSA-N
MW236.31 g/mol
LogP2.48
Rot. Bonds4

About ethyl (2S)-2-cyano-3-cycloheptyliminopropanoate

ethyl (2S)-2-cyano-3-cycloheptyliminopropanoate (PubChem CID 8811460) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is ethyl (2S)-2-cyano-3-cycloheptyliminopropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-cyano-3-cycloheptyliminopropanoate
PubChem CID8811460
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Nameethyl (2S)-2-cyano-3-cycloheptyliminopropanoate
SMILESCCOC(=O)[C@H](C#N)/C=N/C1CCCCCC1
InChIInChI=1S/C13H20N2O2/c1-2-17-13(16)11(9-14)10-15-12-7-5-3-4-6-8-12/h10-12H,2-8H2,1H3/b15-10+/t11-/m1/s1
InChIKeyDSRXRSOBZJGJCN-HGLKBHAMSA-N
XLogP2.48
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-cyano-3-decyliminopropanoate
CID 91179339
ethyl (2S)-2-cyano-3-cyclopentyliminopropanoate
CID 8811384
ethyl (2R)-2-cyano-3-[(1R,2R)-2-methylcyclohexyl]iminopropanoate
CID 8811580
ethyl (2R)-2-cyano-3-[(1R,2S)-2-methylcyclohexyl]iminopropanoate
CID 8811582
ethyl (2R)-2-cyano-3-[(1S,2S)-2-methylcyclohexyl]iminopropanoate
CID 11933630
ethyl (2S)-2-cyano-3-[(1S,2R)-2-methylcyclohexyl]iminopropanoate
CID 11933631

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-cyano-3-cycloheptyliminopropanoate?
The IUPAC name of ethyl (2S)-2-cyano-3-cycloheptyliminopropanoate (CID 8811460) is ethyl (2S)-2-cyano-3-cycloheptyliminopropanoate.
What is the SMILES notation for ethyl (2S)-2-cyano-3-cycloheptyliminopropanoate?
The canonical SMILES for ethyl (2S)-2-cyano-3-cycloheptyliminopropanoate is CCOC(=O)[C@H](C#N)/C=N/C1CCCCCC1.
What is the InChIKey of ethyl (2S)-2-cyano-3-cycloheptyliminopropanoate?
The InChIKey is DSRXRSOBZJGJCN-HGLKBHAMSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-2-17-13(16)11(9-14)10-15-12-7-5-3-4-6-8-12/h10-12H,2-8H2,1H3/b15-10+/t11-/m1/s1.
What are the key properties of ethyl (2S)-2-cyano-3-cycloheptyliminopropanoate?
ethyl (2S)-2-cyano-3-cycloheptyliminopropanoate has a molecular weight of 236.31 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-cyano-3-cycloheptyliminopropanoate is sourced from PubChem (CID 8811460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).