(2S)-3-(5-acetyl-2-methoxyphenyl)-1-(4-methylphenyl)-2-pyrrolidin-1-ylpropan-1-one

C23H27NO3 — CID 2456410

IUPAC(2S)-3-(5-acetyl-2-methoxyphenyl)-1-(4-methylphenyl)-2-pyrrolidin-1-ylpropan-1-one
SMILESCOc1ccc(C(C)=O)cc1C[C@@H](C(=O)c1ccc(C)cc1)N1CCCC1
InChIInChI=1S/C23H27NO3/c1-16-6-8-18(9-7-16)23(26)21(24-12-4-5-13-24)15-20-14-19(17(2)25)10-11-22(20)27-3/h6-11,14,21H,4-5,12-13,15H2,1-3H3/t21-/m0/s1
InChIKeyXDMMMCAWRLXGAS-NRFANRHFSA-N
MW365.47 g/mol
LogP4.10
Rot. Bonds7

About (2S)-3-(5-acetyl-2-methoxyphenyl)-1-(4-methylphenyl)-2-pyrrolidin-1-ylpropan-1-one

(2S)-3-(5-acetyl-2-methoxyphenyl)-1-(4-methylphenyl)-2-pyrrolidin-1-ylpropan-1-one (PubChem CID 2456410) has the molecular formula C23H27NO3 and a molecular weight of 365.47 g/mol. Its IUPAC name is (2S)-3-(5-acetyl-2-methoxyphenyl)-1-(4-methylphenyl)-2-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name(2S)-3-(5-acetyl-2-methoxyphenyl)-1-(4-methylphenyl)-2-pyrrolidin-1-ylpropan-1-one
PubChem CID2456410
Molecular FormulaC23H27NO3
Molecular Weight365.47 g/mol
Exact Mass365.20
IUPAC Name(2S)-3-(5-acetyl-2-methoxyphenyl)-1-(4-methylphenyl)-2-pyrrolidin-1-ylpropan-1-one
SMILESCOc1ccc(C(C)=O)cc1C[C@@H](C(=O)c1ccc(C)cc1)N1CCCC1
InChIInChI=1S/C23H27NO3/c1-16-6-8-18(9-7-16)23(26)21(24-12-4-5-13-24)15-20-14-19(17(2)25)10-11-22(20)27-3/h6-11,14,21H,4-5,12-13,15H2,1-3H3/t21-/m0/s1
InChIKeyXDMMMCAWRLXGAS-NRFANRHFSA-N
XLogP4.10
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-methylphenyl)-2-pyrrolidin-1-ylpent-4-yn-1-one
CID 11521964
(2S)-3-(2-methoxy-5-methylphenyl)-2-morpholin-4-ylpropanoic acid
CID 100553628
2-(5-acetyl-2-methoxyphenyl)-1-[4-(piperidine-1-carbonyl)piperazin-1-yl]ethanone
CID 18152993
1-(3,4-dimethoxyphenyl)-2-pyrrolidin-1-ylpentan-1-one;hydrochloride
CID 11716875
1-[3-(hydroxymethyl)-4-methoxyphenyl]ethanone
CID 4689851
2-(5-acetyl-2-methoxyphenyl)acetic acid
CID 2535148
1-[4-methoxy-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenyl]ethanone
CID 8742968
3-(5-acetyl-2-methoxyphenyl)-2-(dimethylamino)-1-phenylpropan-1-one;hydrochloride
CID 12006231
N'-[2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]acetyl]-4-methylbenzohydrazide
CID 8637344
1-[3-[(4-ethylpiperazin-1-yl)methyl]-4-methoxyphenyl]ethanone
CID 43218731
1-[(5-acetyl-2-methoxyphenyl)methyl]pyrrolidin-2-one
CID 62019174
(5-acetyl-2-methoxyphenyl)methyl 2-(4-methylphenoxy)propanoate
CID 42903545

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(5-acetyl-2-methoxyphenyl)-1-(4-methylphenyl)-2-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of (2S)-3-(5-acetyl-2-methoxyphenyl)-1-(4-methylphenyl)-2-pyrrolidin-1-ylpropan-1-one (CID 2456410) is (2S)-3-(5-acetyl-2-methoxyphenyl)-1-(4-methylphenyl)-2-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for (2S)-3-(5-acetyl-2-methoxyphenyl)-1-(4-methylphenyl)-2-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for (2S)-3-(5-acetyl-2-methoxyphenyl)-1-(4-methylphenyl)-2-pyrrolidin-1-ylpropan-1-one is COc1ccc(C(C)=O)cc1C[C@@H](C(=O)c1ccc(C)cc1)N1CCCC1.
What is the InChIKey of (2S)-3-(5-acetyl-2-methoxyphenyl)-1-(4-methylphenyl)-2-pyrrolidin-1-ylpropan-1-one?
The InChIKey is XDMMMCAWRLXGAS-NRFANRHFSA-N. The full InChI is InChI=1S/C23H27NO3/c1-16-6-8-18(9-7-16)23(26)21(24-12-4-5-13-24)15-20-14-19(17(2)25)10-11-22(20)27-3/h6-11,14,21H,4-5,12-13,15H2,1-3H3/t21-/m0/s1.
What are the key properties of (2S)-3-(5-acetyl-2-methoxyphenyl)-1-(4-methylphenyl)-2-pyrrolidin-1-ylpropan-1-one?
(2S)-3-(5-acetyl-2-methoxyphenyl)-1-(4-methylphenyl)-2-pyrrolidin-1-ylpropan-1-one has a molecular weight of 365.47 g/mol, XLogP of 4.10, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(5-acetyl-2-methoxyphenyl)-1-(4-methylphenyl)-2-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 2456410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).