1-[(2R)-4-(methoxymethyl)-2-methylpyrrolidin-1-yl]-3-methyl-2-phenylhexan-1-one

C20H31NO2 — CID 139477179

IUPAC1-[(2R)-4-(methoxymethyl)-2-methylpyrrolidin-1-yl]-3-methyl-2-phenylhexan-1-one
SMILESCCCC(C)C(C(=O)N1CC(COC)C[C@H]1C)c1ccccc1
InChIInChI=1S/C20H31NO2/c1-5-9-15(2)19(18-10-7-6-8-11-18)20(22)21-13-17(14-23-4)12-16(21)3/h6-8,10-11,15-17,19H,5,9,12-14H2,1-4H3/t15?,16-,17?,19?/m1/s1
InChIKeyHXBKKAZPIRTORF-DSICWQNTSA-N
MW317.47 g/mol
LogP4.09
Rot. Bonds7

About 1-[(2R)-4-(methoxymethyl)-2-methylpyrrolidin-1-yl]-3-methyl-2-phenylhexan-1-one

1-[(2R)-4-(methoxymethyl)-2-methylpyrrolidin-1-yl]-3-methyl-2-phenylhexan-1-one (PubChem CID 139477179) has the molecular formula C20H31NO2 and a molecular weight of 317.47 g/mol. Its IUPAC name is 1-[(2R)-4-(methoxymethyl)-2-methylpyrrolidin-1-yl]-3-methyl-2-phenylhexan-1-one.

Molecular Properties

Compound Name1-[(2R)-4-(methoxymethyl)-2-methylpyrrolidin-1-yl]-3-methyl-2-phenylhexan-1-one
PubChem CID139477179
Molecular FormulaC20H31NO2
Molecular Weight317.47 g/mol
Exact Mass317.24
IUPAC Name1-[(2R)-4-(methoxymethyl)-2-methylpyrrolidin-1-yl]-3-methyl-2-phenylhexan-1-one
SMILESCCCC(C)C(C(=O)N1CC(COC)C[C@H]1C)c1ccccc1
InChIInChI=1S/C20H31NO2/c1-5-9-15(2)19(18-10-7-6-8-11-18)20(22)21-13-17(14-23-4)12-16(21)3/h6-8,10-11,15-17,19H,5,9,12-14H2,1-4H3/t15?,16-,17?,19?/m1/s1
InChIKeyHXBKKAZPIRTORF-DSICWQNTSA-N
XLogP4.09
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.47
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(methoxymethyl)-2-methylpyrrolidin-1-yl]-2,3-dimethylbutan-1-one
CID 90136827
2-[1-(3-methyl-2-phenylpentanoyl)azetidin-3-yl]acetic acid
CID 64604181
2-chloro-1-[4-(methoxymethyl)piperidin-1-yl]-2-phenylethanone
CID 63972711
2-amino-1-[4-(methoxymethyl)piperidin-1-yl]-2-phenylethanone
CID 63979773
1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-2-phenylpentan-1-one
CID 61410735
1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-2-phenylpentan-1-one
CID 62372521
ethane;(1-methylpyrrolidin-3-yl) 3-methyl-2-phenylhexanoate
CID 143465368
2-chloro-1-[3-(methoxymethyl)pyrrolidin-1-yl]-2-phenylethanone
CID 64569488
1-(azocan-1-yl)-2-phenylpentan-1-one
CID 55354834
2-amino-1-[3-(methoxymethyl)piperidin-1-yl]-2-phenylethanone
CID 103796550
1-(4-hydroxy-3-methylpiperidin-1-yl)-3-methyl-2-phenylpentan-1-one
CID 114501404
(2R)-2-amino-1-[3-(methoxymethyl)piperidin-1-yl]-2-phenylethanone
CID 103796537

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-(methoxymethyl)-2-methylpyrrolidin-1-yl]-3-methyl-2-phenylhexan-1-one?
The IUPAC name of 1-[(2R)-4-(methoxymethyl)-2-methylpyrrolidin-1-yl]-3-methyl-2-phenylhexan-1-one (CID 139477179) is 1-[(2R)-4-(methoxymethyl)-2-methylpyrrolidin-1-yl]-3-methyl-2-phenylhexan-1-one.
What is the SMILES notation for 1-[(2R)-4-(methoxymethyl)-2-methylpyrrolidin-1-yl]-3-methyl-2-phenylhexan-1-one?
The canonical SMILES for 1-[(2R)-4-(methoxymethyl)-2-methylpyrrolidin-1-yl]-3-methyl-2-phenylhexan-1-one is CCCC(C)C(C(=O)N1CC(COC)C[C@H]1C)c1ccccc1.
What is the InChIKey of 1-[(2R)-4-(methoxymethyl)-2-methylpyrrolidin-1-yl]-3-methyl-2-phenylhexan-1-one?
The InChIKey is HXBKKAZPIRTORF-DSICWQNTSA-N. The full InChI is InChI=1S/C20H31NO2/c1-5-9-15(2)19(18-10-7-6-8-11-18)20(22)21-13-17(14-23-4)12-16(21)3/h6-8,10-11,15-17,19H,5,9,12-14H2,1-4H3/t15?,16-,17?,19?/m1/s1.
What are the key properties of 1-[(2R)-4-(methoxymethyl)-2-methylpyrrolidin-1-yl]-3-methyl-2-phenylhexan-1-one?
1-[(2R)-4-(methoxymethyl)-2-methylpyrrolidin-1-yl]-3-methyl-2-phenylhexan-1-one has a molecular weight of 317.47 g/mol, XLogP of 4.09, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-(methoxymethyl)-2-methylpyrrolidin-1-yl]-3-methyl-2-phenylhexan-1-one is sourced from PubChem (CID 139477179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).