(4-methylphenyl)-[(3S)-3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone

C20H28N2O2 — CID 97385574

IUPAC(4-methylphenyl)-[(3S)-3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone
SMILESCc1ccc(C(=O)N2CCC3(CC2)C[C@H](N2CCCC2)CO3)cc1
InChIInChI=1S/C20H28N2O2/c1-16-4-6-17(7-5-16)19(23)22-12-8-20(9-13-22)14-18(15-24-20)21-10-2-3-11-21/h4-7,18H,2-3,8-15H2,1H3/t18-/m0/s1
InChIKeyQMFARGMGNDFHPO-SFHVURJKSA-N
MW328.46 g/mol
LogP2.85
Rot. Bonds2

About (4-methylphenyl)-[(3S)-3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone

(4-methylphenyl)-[(3S)-3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone (PubChem CID 97385574) has the molecular formula C20H28N2O2 and a molecular weight of 328.46 g/mol. Its IUPAC name is (4-methylphenyl)-[(3S)-3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone.

Molecular Properties

Compound Name(4-methylphenyl)-[(3S)-3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone
PubChem CID97385574
Molecular FormulaC20H28N2O2
Molecular Weight328.46 g/mol
Exact Mass328.22
IUPAC Name(4-methylphenyl)-[(3S)-3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone
SMILESCc1ccc(C(=O)N2CCC3(CC2)C[C@H](N2CCCC2)CO3)cc1
InChIInChI=1S/C20H28N2O2/c1-16-4-6-17(7-5-16)19(23)22-12-8-20(9-13-22)14-18(15-24-20)21-10-2-3-11-21/h4-7,18H,2-3,8-15H2,1H3/t18-/m0/s1
InChIKeyQMFARGMGNDFHPO-SFHVURJKSA-N
XLogP2.85
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(dimethylamino)phenyl]-(3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 131648723
1-(3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decan-8-yl)ethanone
CID 155879884
(3-fluorophenyl)-(3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 134080148
furan-2-yl-(3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 131647701
(4-fluorophenyl)-(3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 131659617
(3R)-8-[(4-methylphenyl)methyl]-3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decane
CID 97450591
ethane;(4-methylphenyl)-piperidin-1-ylmethanone
CID 142182120
(4-methylphenyl)-(1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methanone
CID 97449214
(4-methylphenyl)-pyrrolidin-1-ylmethanone;propane
CID 143994279
(1-methylpyrrol-2-yl)-[(3S)-3-morpholin-4-yl-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone
CID 97385582
[3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyridin-2-ylmethanone
CID 131650153
[4-(4-piperidin-1-ylpiperidine-1-carbonyl)phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 70679311

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)-[(3S)-3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone?
The IUPAC name of (4-methylphenyl)-[(3S)-3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone (CID 97385574) is (4-methylphenyl)-[(3S)-3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone.
What is the SMILES notation for (4-methylphenyl)-[(3S)-3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone?
The canonical SMILES for (4-methylphenyl)-[(3S)-3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone is Cc1ccc(C(=O)N2CCC3(CC2)C[C@H](N2CCCC2)CO3)cc1.
What is the InChIKey of (4-methylphenyl)-[(3S)-3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone?
The InChIKey is QMFARGMGNDFHPO-SFHVURJKSA-N. The full InChI is InChI=1S/C20H28N2O2/c1-16-4-6-17(7-5-16)19(23)22-12-8-20(9-13-22)14-18(15-24-20)21-10-2-3-11-21/h4-7,18H,2-3,8-15H2,1H3/t18-/m0/s1.
What are the key properties of (4-methylphenyl)-[(3S)-3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone?
(4-methylphenyl)-[(3S)-3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone has a molecular weight of 328.46 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)-[(3S)-3-pyrrolidin-1-yl-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone is sourced from PubChem (CID 97385574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).