1-[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-3-(2-methylphenyl)propan-1-one

C20H30N2O3 — CID 72849763

IUPAC1-[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-3-(2-methylphenyl)propan-1-one
SMILESCc1ccccc1CCC(=O)N1CCC2(CC1)[C@H](O)C[C@@H]2OCCN
InChIInChI=1S/C20H30N2O3/c1-15-4-2-3-5-16(15)6-7-19(24)22-11-8-20(9-12-22)17(23)14-18(20)25-13-10-21/h2-5,17-18,23H,6-14,21H2,1H3/t17-,18+/m1/s1
InChIKeyPQNXRNKNGBKZPL-MSOLQXFVSA-N
MW346.47 g/mol
LogP1.64
Rot. Bonds6

About 1-[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-3-(2-methylphenyl)propan-1-one

1-[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-3-(2-methylphenyl)propan-1-one (PubChem CID 72849763) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is 1-[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-3-(2-methylphenyl)propan-1-one.

Molecular Properties

Compound Name1-[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-3-(2-methylphenyl)propan-1-one
PubChem CID72849763
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC Name1-[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-3-(2-methylphenyl)propan-1-one
SMILESCc1ccccc1CCC(=O)N1CCC2(CC1)[C@H](O)C[C@@H]2OCCN
InChIInChI=1S/C20H30N2O3/c1-15-4-2-3-5-16(15)6-7-19(24)22-11-8-20(9-12-22)17(23)14-18(20)25-13-10-21/h2-5,17-18,23H,6-14,21H2,1H3/t17-,18+/m1/s1
InChIKeyPQNXRNKNGBKZPL-MSOLQXFVSA-N
XLogP1.64
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-3-(2-fluorophenyl)propan-1-one
CID 72938779
[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(2-chlorophenyl)methanone
CID 72862589
1-[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2-(2-chloro-6-fluorophenyl)ethanone
CID 70726740
1-[4-(2-hydroxyethoxy)piperidin-1-yl]-3-(2-methylphenyl)propan-1-one
CID 82015841
3-(2,4-difluorophenyl)-1-[(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]propan-1-one
CID 133123141
[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-(furan-3-yl)methanone
CID 72865603
ethyl 4-[3-(2-methylphenyl)propanoyl]piperazine-1-carboxylate
CID 110756038
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(2-methylphenyl)propan-1-one
CID 120809227
1-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]-3-phenoxypropan-1-one
CID 72856203
1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-(2-methylphenyl)propan-1-one
CID 79411304
2-(2-chlorophenyl)-1-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)ethanone
CID 111456899
(3R,4R)-4-hydroxy-1-[3-(2-methylphenyl)propanoyl]-3-propylpiperidine-3-carboxylic acid
CID 163311296

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-3-(2-methylphenyl)propan-1-one?
The IUPAC name of 1-[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-3-(2-methylphenyl)propan-1-one (CID 72849763) is 1-[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-3-(2-methylphenyl)propan-1-one.
What is the SMILES notation for 1-[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-3-(2-methylphenyl)propan-1-one?
The canonical SMILES for 1-[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-3-(2-methylphenyl)propan-1-one is Cc1ccccc1CCC(=O)N1CCC2(CC1)[C@H](O)C[C@@H]2OCCN.
What is the InChIKey of 1-[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-3-(2-methylphenyl)propan-1-one?
The InChIKey is PQNXRNKNGBKZPL-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H30N2O3/c1-15-4-2-3-5-16(15)6-7-19(24)22-11-8-20(9-12-22)17(23)14-18(20)25-13-10-21/h2-5,17-18,23H,6-14,21H2,1H3/t17-,18+/m1/s1.
What are the key properties of 1-[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-3-(2-methylphenyl)propan-1-one?
1-[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-3-(2-methylphenyl)propan-1-one has a molecular weight of 346.47 g/mol, XLogP of 1.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-3-(2-methylphenyl)propan-1-one is sourced from PubChem (CID 72849763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).