ethyl (1R,2S)-2-(dimethylamino)-1-phenylcyclohex-3-ene-1-carboxylate;phosphoric acid

C17H26NO6P — CID 71587539

IUPACethyl (1R,2S)-2-(dimethylamino)-1-phenylcyclohex-3-ene-1-carboxylate;phosphoric acid
SMILESCCOC(=O)[C@@]1(c2ccccc2)CCC=C[C@@H]1N(C)C.O=P(O)(O)O
InChIInChI=1S/C17H23NO2.H3O4P/c1-4-20-16(19)17(14-10-6-5-7-11-14)13-9-8-12-15(17)18(2)3;1-5(2,3)4/h5-8,10-12,15H,4,9,13H2,1-3H3;(H3,1,2,3,4)/t15-,17+;/m0./s1
InChIKeyUYYDHBMJHNMKRC-KPVRICSOSA-N
MW371.37 g/mol
LogP1.84
Rot. Bonds4

About ethyl (1R,2S)-2-(dimethylamino)-1-phenylcyclohex-3-ene-1-carboxylate;phosphoric acid

ethyl (1R,2S)-2-(dimethylamino)-1-phenylcyclohex-3-ene-1-carboxylate;phosphoric acid (PubChem CID 71587539) has the molecular formula C17H26NO6P and a molecular weight of 371.37 g/mol. Its IUPAC name is ethyl (1R,2S)-2-(dimethylamino)-1-phenylcyclohex-3-ene-1-carboxylate;phosphoric acid.

Molecular Properties

Compound Nameethyl (1R,2S)-2-(dimethylamino)-1-phenylcyclohex-3-ene-1-carboxylate;phosphoric acid
PubChem CID71587539
Molecular FormulaC17H26NO6P
Molecular Weight371.37 g/mol
Exact Mass371.15
IUPAC Nameethyl (1R,2S)-2-(dimethylamino)-1-phenylcyclohex-3-ene-1-carboxylate;phosphoric acid
SMILESCCOC(=O)[C@@]1(c2ccccc2)CCC=C[C@@H]1N(C)C.O=P(O)(O)O
InChIInChI=1S/C17H23NO2.H3O4P/c1-4-20-16(19)17(14-10-6-5-7-11-14)13-9-8-12-15(17)18(2)3;1-5(2,3)4/h5-8,10-12,15H,4,9,13H2,1-3H3;(H3,1,2,3,4)/t15-,17+;/m0./s1
InChIKeyUYYDHBMJHNMKRC-KPVRICSOSA-N
XLogP1.84
TPSA107.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.37
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2S)-2-(dimethylamino)-1-phenylcyclohex-3-ene-1-carboxylate;phosphoric acid?
The IUPAC name of ethyl (1R,2S)-2-(dimethylamino)-1-phenylcyclohex-3-ene-1-carboxylate;phosphoric acid (CID 71587539) is ethyl (1R,2S)-2-(dimethylamino)-1-phenylcyclohex-3-ene-1-carboxylate;phosphoric acid.
What is the SMILES notation for ethyl (1R,2S)-2-(dimethylamino)-1-phenylcyclohex-3-ene-1-carboxylate;phosphoric acid?
The canonical SMILES for ethyl (1R,2S)-2-(dimethylamino)-1-phenylcyclohex-3-ene-1-carboxylate;phosphoric acid is CCOC(=O)[C@@]1(c2ccccc2)CCC=C[C@@H]1N(C)C.O=P(O)(O)O.
What is the InChIKey of ethyl (1R,2S)-2-(dimethylamino)-1-phenylcyclohex-3-ene-1-carboxylate;phosphoric acid?
The InChIKey is UYYDHBMJHNMKRC-KPVRICSOSA-N. The full InChI is InChI=1S/C17H23NO2.H3O4P/c1-4-20-16(19)17(14-10-6-5-7-11-14)13-9-8-12-15(17)18(2)3;1-5(2,3)4/h5-8,10-12,15H,4,9,13H2,1-3H3;(H3,1,2,3,4)/t15-,17+;/m0./s1.
What are the key properties of ethyl (1R,2S)-2-(dimethylamino)-1-phenylcyclohex-3-ene-1-carboxylate;phosphoric acid?
ethyl (1R,2S)-2-(dimethylamino)-1-phenylcyclohex-3-ene-1-carboxylate;phosphoric acid has a molecular weight of 371.37 g/mol, XLogP of 1.84, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2S)-2-(dimethylamino)-1-phenylcyclohex-3-ene-1-carboxylate;phosphoric acid is sourced from PubChem (CID 71587539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).