2-[(1R,2R)-2-hydroxy-1-[3-methoxypropyl(methyl)amino]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]acetic acid

C20H30N2O4 — CID 28849484

IUPAC2-[(1R,2R)-2-hydroxy-1-[3-methoxypropyl(methyl)amino]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]acetic acid
SMILESCOCCCN(C)[C@@H]1c2ccccc2C2(CCN(CC(=O)O)CC2)[C@H]1O
InChIInChI=1S/C20H30N2O4/c1-21(10-5-13-26-2)18-15-6-3-4-7-16(15)20(19(18)25)8-11-22(12-9-20)14-17(23)24/h3-4,6-7,18-19,25H,5,8-14H2,1-2H3,(H,23,24)/t18-,19+/m1/s1
InChIKeyINHNBCMVDMYUDF-MOPGFXCFSA-N
MW362.47 g/mol
LogP1.49
Rot. Bonds7

About 2-[(1R,2R)-2-hydroxy-1-[3-methoxypropyl(methyl)amino]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]acetic acid

2-[(1R,2R)-2-hydroxy-1-[3-methoxypropyl(methyl)amino]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]acetic acid (PubChem CID 28849484) has the molecular formula C20H30N2O4 and a molecular weight of 362.47 g/mol. Its IUPAC name is 2-[(1R,2R)-2-hydroxy-1-[3-methoxypropyl(methyl)amino]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]acetic acid.

Molecular Properties

Compound Name2-[(1R,2R)-2-hydroxy-1-[3-methoxypropyl(methyl)amino]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]acetic acid
PubChem CID28849484
Molecular FormulaC20H30N2O4
Molecular Weight362.47 g/mol
Exact Mass362.22
IUPAC Name2-[(1R,2R)-2-hydroxy-1-[3-methoxypropyl(methyl)amino]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]acetic acid
SMILESCOCCCN(C)[C@@H]1c2ccccc2C2(CCN(CC(=O)O)CC2)[C@H]1O
InChIInChI=1S/C20H30N2O4/c1-21(10-5-13-26-2)18-15-6-3-4-7-16(15)20(19(18)25)8-11-22(12-9-20)14-17(23)24/h3-4,6-7,18-19,25H,5,8-14H2,1-2H3,(H,23,24)/t18-,19+/m1/s1
InChIKeyINHNBCMVDMYUDF-MOPGFXCFSA-N
XLogP1.49
TPSA73.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R)-2-hydroxy-1-[3-methoxypropyl(methyl)amino]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]acetic acid?
The IUPAC name of 2-[(1R,2R)-2-hydroxy-1-[3-methoxypropyl(methyl)amino]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]acetic acid (CID 28849484) is 2-[(1R,2R)-2-hydroxy-1-[3-methoxypropyl(methyl)amino]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]acetic acid.
What is the SMILES notation for 2-[(1R,2R)-2-hydroxy-1-[3-methoxypropyl(methyl)amino]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]acetic acid?
The canonical SMILES for 2-[(1R,2R)-2-hydroxy-1-[3-methoxypropyl(methyl)amino]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]acetic acid is COCCCN(C)[C@@H]1c2ccccc2C2(CCN(CC(=O)O)CC2)[C@H]1O.
What is the InChIKey of 2-[(1R,2R)-2-hydroxy-1-[3-methoxypropyl(methyl)amino]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]acetic acid?
The InChIKey is INHNBCMVDMYUDF-MOPGFXCFSA-N. The full InChI is InChI=1S/C20H30N2O4/c1-21(10-5-13-26-2)18-15-6-3-4-7-16(15)20(19(18)25)8-11-22(12-9-20)14-17(23)24/h3-4,6-7,18-19,25H,5,8-14H2,1-2H3,(H,23,24)/t18-,19+/m1/s1.
What are the key properties of 2-[(1R,2R)-2-hydroxy-1-[3-methoxypropyl(methyl)amino]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]acetic acid?
2-[(1R,2R)-2-hydroxy-1-[3-methoxypropyl(methyl)amino]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]acetic acid has a molecular weight of 362.47 g/mol, XLogP of 1.49, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R)-2-hydroxy-1-[3-methoxypropyl(methyl)amino]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]acetic acid is sourced from PubChem (CID 28849484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).