2-ethyl-1-[(1R,2R)-2-hydroxy-1-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]butan-1-one

C20H29NO3 — CID 56897251

IUPAC2-ethyl-1-[(1R,2R)-2-hydroxy-1-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]butan-1-one
SMILESCCC(CC)C(=O)N1CCC2(CC1)c1ccccc1[C@@H](OC)[C@@H]2O
InChIInChI=1S/C20H29NO3/c1-4-14(5-2)19(23)21-12-10-20(11-13-21)16-9-7-6-8-15(16)17(24-3)18(20)22/h6-9,14,17-18,22H,4-5,10-13H2,1-3H3/t17-,18+/m1/s1
InChIKeyGHCDZQLHKLNWSN-MSOLQXFVSA-N
MW331.46 g/mol
LogP3.05
Rot. Bonds4

About 2-ethyl-1-[(1R,2R)-2-hydroxy-1-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]butan-1-one

2-ethyl-1-[(1R,2R)-2-hydroxy-1-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]butan-1-one (PubChem CID 56897251) has the molecular formula C20H29NO3 and a molecular weight of 331.46 g/mol. Its IUPAC name is 2-ethyl-1-[(1R,2R)-2-hydroxy-1-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]butan-1-one.

Molecular Properties

Compound Name2-ethyl-1-[(1R,2R)-2-hydroxy-1-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]butan-1-one
PubChem CID56897251
Molecular FormulaC20H29NO3
Molecular Weight331.46 g/mol
Exact Mass331.21
IUPAC Name2-ethyl-1-[(1R,2R)-2-hydroxy-1-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]butan-1-one
SMILESCCC(CC)C(=O)N1CCC2(CC1)c1ccccc1[C@@H](OC)[C@@H]2O
InChIInChI=1S/C20H29NO3/c1-4-14(5-2)19(23)21-12-10-20(11-13-21)16-9-7-6-8-15(16)17(24-3)18(20)22/h6-9,14,17-18,22H,4-5,10-13H2,1-3H3/t17-,18+/m1/s1
InChIKeyGHCDZQLHKLNWSN-MSOLQXFVSA-N
XLogP3.05
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[(1R,2R)-2-hydroxy-1-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]butan-1-one?
The IUPAC name of 2-ethyl-1-[(1R,2R)-2-hydroxy-1-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]butan-1-one (CID 56897251) is 2-ethyl-1-[(1R,2R)-2-hydroxy-1-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]butan-1-one.
What is the SMILES notation for 2-ethyl-1-[(1R,2R)-2-hydroxy-1-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]butan-1-one?
The canonical SMILES for 2-ethyl-1-[(1R,2R)-2-hydroxy-1-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]butan-1-one is CCC(CC)C(=O)N1CCC2(CC1)c1ccccc1[C@@H](OC)[C@@H]2O.
What is the InChIKey of 2-ethyl-1-[(1R,2R)-2-hydroxy-1-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]butan-1-one?
The InChIKey is GHCDZQLHKLNWSN-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H29NO3/c1-4-14(5-2)19(23)21-12-10-20(11-13-21)16-9-7-6-8-15(16)17(24-3)18(20)22/h6-9,14,17-18,22H,4-5,10-13H2,1-3H3/t17-,18+/m1/s1.
What are the key properties of 2-ethyl-1-[(1R,2R)-2-hydroxy-1-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]butan-1-one?
2-ethyl-1-[(1R,2R)-2-hydroxy-1-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]butan-1-one has a molecular weight of 331.46 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[(1R,2R)-2-hydroxy-1-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]butan-1-one is sourced from PubChem (CID 56897251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).