2-(2,6-dimethylheptan-4-yloxy)-1-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone

C22H35NO3 — CID 176965602

IUPAC2-(2,6-dimethylheptan-4-yloxy)-1-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone
SMILESCOc1cccc([C@@H]2CCCN2C(=O)COC(CC(C)C)CC(C)C)c1
InChIInChI=1S/C22H35NO3/c1-16(2)12-20(13-17(3)4)26-15-22(24)23-11-7-10-21(23)18-8-6-9-19(14-18)25-5/h6,8-9,14,16-17,20-21H,7,10-13,15H2,1-5H3/t21-/m0/s1
InChIKeyQRCLNOLSIOSUQK-NRFANRHFSA-N
MW361.53 g/mol
LogP4.84
Rot. Bonds9

About 2-(2,6-dimethylheptan-4-yloxy)-1-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone

2-(2,6-dimethylheptan-4-yloxy)-1-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone (PubChem CID 176965602) has the molecular formula C22H35NO3 and a molecular weight of 361.53 g/mol. Its IUPAC name is 2-(2,6-dimethylheptan-4-yloxy)-1-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,6-dimethylheptan-4-yloxy)-1-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone
PubChem CID176965602
Molecular FormulaC22H35NO3
Molecular Weight361.53 g/mol
Exact Mass361.26
IUPAC Name2-(2,6-dimethylheptan-4-yloxy)-1-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone
SMILESCOc1cccc([C@@H]2CCCN2C(=O)COC(CC(C)C)CC(C)C)c1
InChIInChI=1S/C22H35NO3/c1-16(2)12-20(13-17(3)4)26-15-22(24)23-11-7-10-21(23)18-8-6-9-19(14-18)25-5/h6,8-9,14,16-17,20-21H,7,10-13,15H2,1-5H3/t21-/m0/s1
InChIKeyQRCLNOLSIOSUQK-NRFANRHFSA-N
XLogP4.84
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.53
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(2,6-dimethylheptan-4-yloxy)-1-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone with MolForge

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Related Compounds

5-amino-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-4-methylpentan-1-one
CID 82013930
2-chloro-1-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 51889844
bis[2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 174863821
2-(azetidin-3-yl)-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 64610151
1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone
CID 91762555
2-(2-chlorophenoxy)-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 51325114
2-(2-methoxyphenoxy)-1-[(2R)-2-(3-methoxyphenyl)piperidin-1-yl]ethanone
CID 124843390
2-amino-3-methoxy-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 120984555
2-amino-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-3-methylpentan-1-one
CID 60938999
1-[(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-(4-phenylpiperidin-1-yl)ethanone
CID 51688220
4-[2-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]benzoic acid
CID 125120944
2-(2,3-dihydro-1H-inden-5-yl)-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 75866663

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethylheptan-4-yloxy)-1-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(2,6-dimethylheptan-4-yloxy)-1-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone (CID 176965602) is 2-(2,6-dimethylheptan-4-yloxy)-1-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(2,6-dimethylheptan-4-yloxy)-1-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(2,6-dimethylheptan-4-yloxy)-1-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone is COc1cccc([C@@H]2CCCN2C(=O)COC(CC(C)C)CC(C)C)c1.
What is the InChIKey of 2-(2,6-dimethylheptan-4-yloxy)-1-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone?
The InChIKey is QRCLNOLSIOSUQK-NRFANRHFSA-N. The full InChI is InChI=1S/C22H35NO3/c1-16(2)12-20(13-17(3)4)26-15-22(24)23-11-7-10-21(23)18-8-6-9-19(14-18)25-5/h6,8-9,14,16-17,20-21H,7,10-13,15H2,1-5H3/t21-/m0/s1.
What are the key properties of 2-(2,6-dimethylheptan-4-yloxy)-1-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone?
2-(2,6-dimethylheptan-4-yloxy)-1-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone has a molecular weight of 361.53 g/mol, XLogP of 4.84, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethylheptan-4-yloxy)-1-[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 176965602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).