ethyl (2S,3R)-3-formyl-2-(4-methoxyanilino)hex-5-enoate

C16H21NO4 — CID 11716248

IUPACethyl (2S,3R)-3-formyl-2-(4-methoxyanilino)hex-5-enoate
SMILESC=CC[C@@H](C=O)[C@H](Nc1ccc(OC)cc1)C(=O)OCC
InChIInChI=1S/C16H21NO4/c1-4-6-12(11-18)15(16(19)21-5-2)17-13-7-9-14(20-3)10-8-13/h4,7-12,15,17H,1,5-6H2,2-3H3/t12-,15-/m0/s1
InChIKeyLESKQMPQSRVWCZ-WFASDCNBSA-N
MW291.35 g/mol
LogP2.43
Rot. Bonds9

About ethyl (2S,3R)-3-formyl-2-(4-methoxyanilino)hex-5-enoate

ethyl (2S,3R)-3-formyl-2-(4-methoxyanilino)hex-5-enoate (PubChem CID 11716248) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is ethyl (2S,3R)-3-formyl-2-(4-methoxyanilino)hex-5-enoate.

Molecular Properties

Compound Nameethyl (2S,3R)-3-formyl-2-(4-methoxyanilino)hex-5-enoate
PubChem CID11716248
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Nameethyl (2S,3R)-3-formyl-2-(4-methoxyanilino)hex-5-enoate
SMILESC=CC[C@@H](C=O)[C@H](Nc1ccc(OC)cc1)C(=O)OCC
InChIInChI=1S/C16H21NO4/c1-4-6-12(11-18)15(16(19)21-5-2)17-13-7-9-14(20-3)10-8-13/h4,7-12,15,17H,1,5-6H2,2-3H3/t12-,15-/m0/s1
InChIKeyLESKQMPQSRVWCZ-WFASDCNBSA-N
XLogP2.43
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-3-formyl-2-(4-methoxyanilino)hex-5-enoate?
The IUPAC name of ethyl (2S,3R)-3-formyl-2-(4-methoxyanilino)hex-5-enoate (CID 11716248) is ethyl (2S,3R)-3-formyl-2-(4-methoxyanilino)hex-5-enoate.
What is the SMILES notation for ethyl (2S,3R)-3-formyl-2-(4-methoxyanilino)hex-5-enoate?
The canonical SMILES for ethyl (2S,3R)-3-formyl-2-(4-methoxyanilino)hex-5-enoate is C=CC[C@@H](C=O)[C@H](Nc1ccc(OC)cc1)C(=O)OCC.
What is the InChIKey of ethyl (2S,3R)-3-formyl-2-(4-methoxyanilino)hex-5-enoate?
The InChIKey is LESKQMPQSRVWCZ-WFASDCNBSA-N. The full InChI is InChI=1S/C16H21NO4/c1-4-6-12(11-18)15(16(19)21-5-2)17-13-7-9-14(20-3)10-8-13/h4,7-12,15,17H,1,5-6H2,2-3H3/t12-,15-/m0/s1.
What are the key properties of ethyl (2S,3R)-3-formyl-2-(4-methoxyanilino)hex-5-enoate?
ethyl (2S,3R)-3-formyl-2-(4-methoxyanilino)hex-5-enoate has a molecular weight of 291.35 g/mol, XLogP of 2.43, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-3-formyl-2-(4-methoxyanilino)hex-5-enoate is sourced from PubChem (CID 11716248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).