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

C20H30N2O — CID 97450591

IUPAC(3R)-8-[(4-methylphenyl)methyl]-3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decane
SMILESCc1ccc(CN2CCC3(CC2)C[C@@H](N2CCCC2)CO3)cc1
InChIInChI=1S/C20H30N2O/c1-17-4-6-18(7-5-17)15-21-12-8-20(9-13-21)14-19(16-23-20)22-10-2-3-11-22/h4-7,19H,2-3,8-16H2,1H3/t19-/m1/s1
InChIKeyBVABHKILJXAHLL-LJQANCHMSA-N
MW314.47 g/mol
LogP3.21
Rot. Bonds3

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

(3R)-8-[(4-methylphenyl)methyl]-3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decane (PubChem CID 97450591) has the molecular formula C20H30N2O and a molecular weight of 314.47 g/mol. Its IUPAC name is (3R)-8-[(4-methylphenyl)methyl]-3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decane.

Molecular Properties

Compound Name(3R)-8-[(4-methylphenyl)methyl]-3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decane
PubChem CID97450591
Molecular FormulaC20H30N2O
Molecular Weight314.47 g/mol
Exact Mass314.24
IUPAC Name(3R)-8-[(4-methylphenyl)methyl]-3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decane
SMILESCc1ccc(CN2CCC3(CC2)C[C@@H](N2CCCC2)CO3)cc1
InChIInChI=1S/C20H30N2O/c1-17-4-6-18(7-5-17)15-21-12-8-20(9-13-21)14-19(16-23-20)22-10-2-3-11-22/h4-7,19H,2-3,8-16H2,1H3/t19-/m1/s1
InChIKeyBVABHKILJXAHLL-LJQANCHMSA-N
XLogP3.21
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-8-[(3,4-dimethylphenyl)methyl]-3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decane
CID 97487653
(3R)-8-(furan-2-ylmethyl)-3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decane
CID 97371301
(4-methylphenyl)-[(3S)-3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone
CID 97385574
1-[(4-methylphenyl)methyl]azepane
CID 3951815
(3S)-3-(4-methylpiperazin-1-yl)-8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane
CID 97372125
2-[(4-methylphenyl)methyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
CID 79926733
ethane;1-[(4-methylphenyl)methyl]piperidine
CID 143603243
3-(4-methylpiperazin-1-yl)-8-(2-phenylethyl)-1-oxa-8-azaspiro[4.5]decane
CID 134078972
3-(4-methylpiperazin-1-yl)-8-[(1-methylpyrazol-3-yl)methyl]-1-oxa-8-azaspiro[4.5]decane
CID 134074005
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
(3R)-3-(4-methylpiperazin-1-yl)-8-(pyridin-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane
CID 97372136

Frequently Asked Questions

What is the IUPAC name of (3R)-8-[(4-methylphenyl)methyl]-3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decane?
The IUPAC name of (3R)-8-[(4-methylphenyl)methyl]-3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decane (CID 97450591) is (3R)-8-[(4-methylphenyl)methyl]-3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decane.
What is the SMILES notation for (3R)-8-[(4-methylphenyl)methyl]-3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decane?
The canonical SMILES for (3R)-8-[(4-methylphenyl)methyl]-3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decane is Cc1ccc(CN2CCC3(CC2)C[C@@H](N2CCCC2)CO3)cc1.
What is the InChIKey of (3R)-8-[(4-methylphenyl)methyl]-3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decane?
The InChIKey is BVABHKILJXAHLL-LJQANCHMSA-N. The full InChI is InChI=1S/C20H30N2O/c1-17-4-6-18(7-5-17)15-21-12-8-20(9-13-21)14-19(16-23-20)22-10-2-3-11-22/h4-7,19H,2-3,8-16H2,1H3/t19-/m1/s1.
What are the key properties of (3R)-8-[(4-methylphenyl)methyl]-3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decane?
(3R)-8-[(4-methylphenyl)methyl]-3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decane has a molecular weight of 314.47 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-8-[(4-methylphenyl)methyl]-3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decane is sourced from PubChem (CID 97450591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).