(3R)-8-[(3,4-dimethylphenyl)methyl]-3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decane

C21H32N2O — CID 97487653

IUPAC(3R)-8-[(3,4-dimethylphenyl)methyl]-3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decane
SMILESCc1ccc(CN2CCC3(CC2)C[C@@H](N2CCCC2)CO3)cc1C
InChIInChI=1S/C21H32N2O/c1-17-5-6-19(13-18(17)2)15-22-11-7-21(8-12-22)14-20(16-24-21)23-9-3-4-10-23/h5-6,13,20H,3-4,7-12,14-16H2,1-2H3/t20-/m1/s1
InChIKeyHFQJAQQMMHNEEO-HXUWFJFHSA-N
MW328.50 g/mol
LogP3.52
Rot. Bonds3

About (3R)-8-[(3,4-dimethylphenyl)methyl]-3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decane

(3R)-8-[(3,4-dimethylphenyl)methyl]-3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decane (PubChem CID 97487653) has the molecular formula C21H32N2O and a molecular weight of 328.50 g/mol. Its IUPAC name is (3R)-8-[(3,4-dimethylphenyl)methyl]-3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decane.

Molecular Properties

Compound Name(3R)-8-[(3,4-dimethylphenyl)methyl]-3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decane
PubChem CID97487653
Molecular FormulaC21H32N2O
Molecular Weight328.50 g/mol
Exact Mass328.25
IUPAC Name(3R)-8-[(3,4-dimethylphenyl)methyl]-3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decane
SMILESCc1ccc(CN2CCC3(CC2)C[C@@H](N2CCCC2)CO3)cc1C
InChIInChI=1S/C21H32N2O/c1-17-5-6-19(13-18(17)2)15-22-11-7-21(8-12-22)14-20(16-24-21)23-9-3-4-10-23/h5-6,13,20H,3-4,7-12,14-16H2,1-2H3/t20-/m1/s1
InChIKeyHFQJAQQMMHNEEO-HXUWFJFHSA-N
XLogP3.52
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.50
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-8-[(4-methylphenyl)methyl]-3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decane
CID 97450591
(3R)-8-(furan-2-ylmethyl)-3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decane
CID 97371301
1-[(3,4-dimethylphenyl)methyl]-4-methylpiperidin-4-ol
CID 81116386
1-[(3,4-dimethylphenyl)methyl]piperidine;ethane
CID 176955142
(3S)-3-(4-methylpiperazin-1-yl)-8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane
CID 97372125
3-(4-methylpiperazin-1-yl)-8-(2-phenylethyl)-1-oxa-8-azaspiro[4.5]decane
CID 134078972
1-[(3,4-dimethylphenyl)methyl]-4-methylpiperazine
CID 71214328
N-[8-[(3,4-dimethylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155843030
3-(4-methylpiperazin-1-yl)-8-[(1-methylpyrazol-3-yl)methyl]-1-oxa-8-azaspiro[4.5]decane
CID 134074005
(4-methylphenyl)-[(3S)-3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone
CID 97385574
1-(3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decan-8-yl)ethanone
CID 155879884
(3S)-8-ethylsulfonyl-3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decane
CID 97371322

Frequently Asked Questions

What is the IUPAC name of (3R)-8-[(3,4-dimethylphenyl)methyl]-3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decane?
The IUPAC name of (3R)-8-[(3,4-dimethylphenyl)methyl]-3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decane (CID 97487653) is (3R)-8-[(3,4-dimethylphenyl)methyl]-3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decane.
What is the SMILES notation for (3R)-8-[(3,4-dimethylphenyl)methyl]-3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decane?
The canonical SMILES for (3R)-8-[(3,4-dimethylphenyl)methyl]-3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decane is Cc1ccc(CN2CCC3(CC2)C[C@@H](N2CCCC2)CO3)cc1C.
What is the InChIKey of (3R)-8-[(3,4-dimethylphenyl)methyl]-3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decane?
The InChIKey is HFQJAQQMMHNEEO-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H32N2O/c1-17-5-6-19(13-18(17)2)15-22-11-7-21(8-12-22)14-20(16-24-21)23-9-3-4-10-23/h5-6,13,20H,3-4,7-12,14-16H2,1-2H3/t20-/m1/s1.
What are the key properties of (3R)-8-[(3,4-dimethylphenyl)methyl]-3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decane?
(3R)-8-[(3,4-dimethylphenyl)methyl]-3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decane has a molecular weight of 328.50 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-8-[(3,4-dimethylphenyl)methyl]-3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decane is sourced from PubChem (CID 97487653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).