(2,5-dimethylphenyl)-[(3S)-3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]methanone

C21H25NO2 — CID 97207529

IUPAC(2,5-dimethylphenyl)-[(3S)-3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]methanone
SMILESCc1ccc(C)c(C(=O)N2CC[C@H](Cc3cccc(CO)c3)C2)c1
InChIInChI=1S/C21H25NO2/c1-15-6-7-16(2)20(10-15)21(24)22-9-8-18(13-22)11-17-4-3-5-19(12-17)14-23/h3-7,10,12,18,23H,8-9,11,13-14H2,1-2H3/t18-/m1/s1
InChIKeyKPZRUWPRODRHDC-GOSISDBHSA-N
MW323.44 g/mol
LogP3.50
Rot. Bonds4

About (2,5-dimethylphenyl)-[(3S)-3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]methanone

(2,5-dimethylphenyl)-[(3S)-3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]methanone (PubChem CID 97207529) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is (2,5-dimethylphenyl)-[(3S)-3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2,5-dimethylphenyl)-[(3S)-3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]methanone
PubChem CID97207529
Molecular FormulaC21H25NO2
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC Name(2,5-dimethylphenyl)-[(3S)-3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]methanone
SMILESCc1ccc(C)c(C(=O)N2CC[C@H](Cc3cccc(CO)c3)C2)c1
InChIInChI=1S/C21H25NO2/c1-15-6-7-16(2)20(10-15)21(24)22-9-8-18(13-22)11-17-4-3-5-19(12-17)14-23/h3-7,10,12,18,23H,8-9,11,13-14H2,1-2H3/t18-/m1/s1
InChIKeyKPZRUWPRODRHDC-GOSISDBHSA-N
XLogP3.50
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2,5-dimethylphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 62370766
[3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-(2-pyrrolidin-1-ylphenyl)methanone
CID 72901658
[(3R)-3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-(2-pyrrolidin-1-ylphenyl)methanone
CID 97201397
[(3R)-3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-pyrazolo[1,5-a]pyridin-3-ylmethanone
CID 97193036
(5-chlorothiophen-2-yl)-[(3S)-3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]methanone
CID 97211126
3-cyclopropyl-1-[3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]propan-1-one
CID 72847288
[(3R)-3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)methanone
CID 126451869
(2,5-dimethylphenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66291160
1-ethyl-4-[(3R)-3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidine-1-carbonyl]pyridin-2-one
CID 97136366
2-[cyclopentyl(methyl)amino]-1-[3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone
CID 72923466
2-(cyclopropylmethylsulfanyl)-1-[3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone
CID 72867420
(2-amino-5-methylphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 112623690

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethylphenyl)-[(3S)-3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]methanone?
The IUPAC name of (2,5-dimethylphenyl)-[(3S)-3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]methanone (CID 97207529) is (2,5-dimethylphenyl)-[(3S)-3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (2,5-dimethylphenyl)-[(3S)-3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (2,5-dimethylphenyl)-[(3S)-3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]methanone is Cc1ccc(C)c(C(=O)N2CC[C@H](Cc3cccc(CO)c3)C2)c1.
What is the InChIKey of (2,5-dimethylphenyl)-[(3S)-3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]methanone?
The InChIKey is KPZRUWPRODRHDC-GOSISDBHSA-N. The full InChI is InChI=1S/C21H25NO2/c1-15-6-7-16(2)20(10-15)21(24)22-9-8-18(13-22)11-17-4-3-5-19(12-17)14-23/h3-7,10,12,18,23H,8-9,11,13-14H2,1-2H3/t18-/m1/s1.
What are the key properties of (2,5-dimethylphenyl)-[(3S)-3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]methanone?
(2,5-dimethylphenyl)-[(3S)-3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]methanone has a molecular weight of 323.44 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethylphenyl)-[(3S)-3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 97207529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).