1-[(2R,4S)-5-[1-amino-3-(1-ethoxyethoxy)-2-hydroxy-2-methylpropyl]-1-methyl-4-[(Z)-prop-1-enyl]pyrrolidin-2-yl]ethanone

C18H34N2O4 — CID 59911183

IUPAC1-[(2R,4S)-5-[1-amino-3-(1-ethoxyethoxy)-2-hydroxy-2-methylpropyl]-1-methyl-4-[(Z)-prop-1-enyl]pyrrolidin-2-yl]ethanone
SMILESC/C=C\[C@@H]1C[C@H](C(C)=O)N(C)C1C(N)C(C)(O)COC(C)OCC
InChIInChI=1S/C18H34N2O4/c1-7-9-14-10-15(12(3)21)20(6)16(14)17(19)18(5,22)11-24-13(4)23-8-2/h7,9,13-17,22H,8,10-11,19H2,1-6H3/b9-7-/t13?,14-,15-,16?,17?,18?/m1/s1
InChIKeyLWVKSXPWZFSYLE-REKBRLDHSA-N
MW342.48 g/mol
LogP1.32
Rot. Bonds9

About 1-[(2R,4S)-5-[1-amino-3-(1-ethoxyethoxy)-2-hydroxy-2-methylpropyl]-1-methyl-4-[(Z)-prop-1-enyl]pyrrolidin-2-yl]ethanone

1-[(2R,4S)-5-[1-amino-3-(1-ethoxyethoxy)-2-hydroxy-2-methylpropyl]-1-methyl-4-[(Z)-prop-1-enyl]pyrrolidin-2-yl]ethanone (PubChem CID 59911183) has the molecular formula C18H34N2O4 and a molecular weight of 342.48 g/mol. Its IUPAC name is 1-[(2R,4S)-5-[1-amino-3-(1-ethoxyethoxy)-2-hydroxy-2-methylpropyl]-1-methyl-4-[(Z)-prop-1-enyl]pyrrolidin-2-yl]ethanone.

Molecular Properties

Compound Name1-[(2R,4S)-5-[1-amino-3-(1-ethoxyethoxy)-2-hydroxy-2-methylpropyl]-1-methyl-4-[(Z)-prop-1-enyl]pyrrolidin-2-yl]ethanone
PubChem CID59911183
Molecular FormulaC18H34N2O4
Molecular Weight342.48 g/mol
Exact Mass342.25
IUPAC Name1-[(2R,4S)-5-[1-amino-3-(1-ethoxyethoxy)-2-hydroxy-2-methylpropyl]-1-methyl-4-[(Z)-prop-1-enyl]pyrrolidin-2-yl]ethanone
SMILESC/C=C\[C@@H]1C[C@H](C(C)=O)N(C)C1C(N)C(C)(O)COC(C)OCC
InChIInChI=1S/C18H34N2O4/c1-7-9-14-10-15(12(3)21)20(6)16(14)17(19)18(5,22)11-24-13(4)23-8-2/h7,9,13-17,22H,8,10-11,19H2,1-6H3/b9-7-/t13?,14-,15-,16?,17?,18?/m1/s1
InChIKeyLWVKSXPWZFSYLE-REKBRLDHSA-N
XLogP1.32
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S)-5-[1-amino-3-(1-ethoxyethoxy)-2-hydroxy-2-methylpropyl]-1-methyl-4-[(Z)-prop-1-enyl]pyrrolidin-2-yl]ethanone?
The IUPAC name of 1-[(2R,4S)-5-[1-amino-3-(1-ethoxyethoxy)-2-hydroxy-2-methylpropyl]-1-methyl-4-[(Z)-prop-1-enyl]pyrrolidin-2-yl]ethanone (CID 59911183) is 1-[(2R,4S)-5-[1-amino-3-(1-ethoxyethoxy)-2-hydroxy-2-methylpropyl]-1-methyl-4-[(Z)-prop-1-enyl]pyrrolidin-2-yl]ethanone.
What is the SMILES notation for 1-[(2R,4S)-5-[1-amino-3-(1-ethoxyethoxy)-2-hydroxy-2-methylpropyl]-1-methyl-4-[(Z)-prop-1-enyl]pyrrolidin-2-yl]ethanone?
The canonical SMILES for 1-[(2R,4S)-5-[1-amino-3-(1-ethoxyethoxy)-2-hydroxy-2-methylpropyl]-1-methyl-4-[(Z)-prop-1-enyl]pyrrolidin-2-yl]ethanone is C/C=C\[C@@H]1C[C@H](C(C)=O)N(C)C1C(N)C(C)(O)COC(C)OCC.
What is the InChIKey of 1-[(2R,4S)-5-[1-amino-3-(1-ethoxyethoxy)-2-hydroxy-2-methylpropyl]-1-methyl-4-[(Z)-prop-1-enyl]pyrrolidin-2-yl]ethanone?
The InChIKey is LWVKSXPWZFSYLE-REKBRLDHSA-N. The full InChI is InChI=1S/C18H34N2O4/c1-7-9-14-10-15(12(3)21)20(6)16(14)17(19)18(5,22)11-24-13(4)23-8-2/h7,9,13-17,22H,8,10-11,19H2,1-6H3/b9-7-/t13?,14-,15-,16?,17?,18?/m1/s1.
What are the key properties of 1-[(2R,4S)-5-[1-amino-3-(1-ethoxyethoxy)-2-hydroxy-2-methylpropyl]-1-methyl-4-[(Z)-prop-1-enyl]pyrrolidin-2-yl]ethanone?
1-[(2R,4S)-5-[1-amino-3-(1-ethoxyethoxy)-2-hydroxy-2-methylpropyl]-1-methyl-4-[(Z)-prop-1-enyl]pyrrolidin-2-yl]ethanone has a molecular weight of 342.48 g/mol, XLogP of 1.32, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S)-5-[1-amino-3-(1-ethoxyethoxy)-2-hydroxy-2-methylpropyl]-1-methyl-4-[(Z)-prop-1-enyl]pyrrolidin-2-yl]ethanone is sourced from PubChem (CID 59911183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).