1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-2-hydroxyethanone

C15H22N2O2 — CID 72929443

IUPAC1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-2-hydroxyethanone
SMILESCc1ccc([C@@H]2CN(C(=O)CO)C[C@H]2N(C)C)cc1
InChIInChI=1S/C15H22N2O2/c1-11-4-6-12(7-5-11)13-8-17(15(19)10-18)9-14(13)16(2)3/h4-7,13-14,18H,8-10H2,1-3H3/t13-,14+/m0/s1
InChIKeyDDHDZYXBTLNONV-UONOGXRCSA-N
MW262.35 g/mol
LogP0.84
Rot. Bonds3

About 1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-2-hydroxyethanone

1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-2-hydroxyethanone (PubChem CID 72929443) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-2-hydroxyethanone
PubChem CID72929443
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-2-hydroxyethanone
SMILESCc1ccc([C@@H]2CN(C(=O)CO)C[C@H]2N(C)C)cc1
InChIInChI=1S/C15H22N2O2/c1-11-4-6-12(7-5-11)13-8-17(15(19)10-18)9-14(13)16(2)3/h4-7,13-14,18H,8-10H2,1-3H3/t13-,14+/m0/s1
InChIKeyDDHDZYXBTLNONV-UONOGXRCSA-N
XLogP0.84
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]pent-3-en-1-one
CID 91940500
1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-2-phenylsulfanylethanone
CID 70748789
1-[(3R,4S)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 164633120
(3S,4R)-3-(dimethylamino)-N-ethyl-4-(4-methylphenyl)pyrrolidine-1-carboxamide
CID 70761953
2-(3,4-dimethoxyphenyl)-1-[3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]ethanone
CID 156604026
1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-3-(furan-2-yl)propan-1-one
CID 70745019
cyclohexyl-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]methanone
CID 70785544
2-(5-acetylthiophen-3-yl)-1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]ethanone
CID 70723093
1-[3-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione
CID 70712257
2-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)-1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]ethanone
CID 72903039
1-[(3S,4R)-3-(dimethylamino)-4-phenylpyrrolidin-1-yl]-3-methylsulfonylpropan-1-one
CID 133118975
[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-(5-phenyl-1H-pyrazol-4-yl)methanone
CID 70746127

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-2-hydroxyethanone?
The IUPAC name of 1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-2-hydroxyethanone (CID 72929443) is 1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-2-hydroxyethanone is Cc1ccc([C@@H]2CN(C(=O)CO)C[C@H]2N(C)C)cc1.
What is the InChIKey of 1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-2-hydroxyethanone?
The InChIKey is DDHDZYXBTLNONV-UONOGXRCSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-11-4-6-12(7-5-11)13-8-17(15(19)10-18)9-14(13)16(2)3/h4-7,13-14,18H,8-10H2,1-3H3/t13-,14+/m0/s1.
What are the key properties of 1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-2-hydroxyethanone?
1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-2-hydroxyethanone has a molecular weight of 262.35 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 72929443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).