ethyl (2S)-2-(cyclohexylmethylideneamino)propanoate

C12H21NO2 — CID 101096903

IUPACethyl (2S)-2-(cyclohexylmethylideneamino)propanoate
SMILESCCOC(=O)[C@H](C)/N=C/C1CCCCC1
InChIInChI=1S/C12H21NO2/c1-3-15-12(14)10(2)13-9-11-7-5-4-6-8-11/h9-11H,3-8H2,1-2H3/b13-9+/t10-/m0/s1
InChIKeyPIZVRMNOHGSNKL-YWEFTTLKSA-N
MW211.31 g/mol
LogP2.59
Rot. Bonds4

About ethyl (2S)-2-(cyclohexylmethylideneamino)propanoate

ethyl (2S)-2-(cyclohexylmethylideneamino)propanoate (PubChem CID 101096903) has the molecular formula C12H21NO2 and a molecular weight of 211.31 g/mol. Its IUPAC name is ethyl (2S)-2-(cyclohexylmethylideneamino)propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-(cyclohexylmethylideneamino)propanoate
PubChem CID101096903
Molecular FormulaC12H21NO2
Molecular Weight211.31 g/mol
Exact Mass211.16
IUPAC Nameethyl (2S)-2-(cyclohexylmethylideneamino)propanoate
SMILESCCOC(=O)[C@H](C)/N=C/C1CCCCC1
InChIInChI=1S/C12H21NO2/c1-3-15-12(14)10(2)13-9-11-7-5-4-6-8-11/h9-11H,3-8H2,1-2H3/b13-9+/t10-/m0/s1
InChIKeyPIZVRMNOHGSNKL-YWEFTTLKSA-N
XLogP2.59
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.31
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(cyclohexylmethylideneamino)propanoate?
The IUPAC name of ethyl (2S)-2-(cyclohexylmethylideneamino)propanoate (CID 101096903) is ethyl (2S)-2-(cyclohexylmethylideneamino)propanoate.
What is the SMILES notation for ethyl (2S)-2-(cyclohexylmethylideneamino)propanoate?
The canonical SMILES for ethyl (2S)-2-(cyclohexylmethylideneamino)propanoate is CCOC(=O)[C@H](C)/N=C/C1CCCCC1.
What is the InChIKey of ethyl (2S)-2-(cyclohexylmethylideneamino)propanoate?
The InChIKey is PIZVRMNOHGSNKL-YWEFTTLKSA-N. The full InChI is InChI=1S/C12H21NO2/c1-3-15-12(14)10(2)13-9-11-7-5-4-6-8-11/h9-11H,3-8H2,1-2H3/b13-9+/t10-/m0/s1.
What are the key properties of ethyl (2S)-2-(cyclohexylmethylideneamino)propanoate?
ethyl (2S)-2-(cyclohexylmethylideneamino)propanoate has a molecular weight of 211.31 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(cyclohexylmethylideneamino)propanoate is sourced from PubChem (CID 101096903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).