(2,5-dimethylphenyl)-[(3S)-3-methoxypyrrolidin-1-yl]methanone

C14H19NO2 — CID 166697905

IUPAC(2,5-dimethylphenyl)-[(3S)-3-methoxypyrrolidin-1-yl]methanone
SMILESCO[C@H]1CCN(C(=O)c2cc(C)ccc2C)C1
InChIInChI=1S/C14H19NO2/c1-10-4-5-11(2)13(8-10)14(16)15-7-6-12(9-15)17-3/h4-5,8,12H,6-7,9H2,1-3H3/t12-/m0/s1
InChIKeyIZHJNCQDFIEUHU-LBPRGKRZSA-N
MW233.31 g/mol
LogP2.16
Rot. Bonds2

About (2,5-dimethylphenyl)-[(3S)-3-methoxypyrrolidin-1-yl]methanone

(2,5-dimethylphenyl)-[(3S)-3-methoxypyrrolidin-1-yl]methanone (PubChem CID 166697905) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is (2,5-dimethylphenyl)-[(3S)-3-methoxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2,5-dimethylphenyl)-[(3S)-3-methoxypyrrolidin-1-yl]methanone
PubChem CID166697905
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name(2,5-dimethylphenyl)-[(3S)-3-methoxypyrrolidin-1-yl]methanone
SMILESCO[C@H]1CCN(C(=O)c2cc(C)ccc2C)C1
InChIInChI=1S/C14H19NO2/c1-10-4-5-11(2)13(8-10)14(16)15-7-6-12(9-15)17-3/h4-5,8,12H,6-7,9H2,1-3H3/t12-/m0/s1
InChIKeyIZHJNCQDFIEUHU-LBPRGKRZSA-N
XLogP2.16
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[2-(ethylamino)-5-methylphenyl]-(3-methoxypyrrolidin-1-yl)methanone
CID 103538392
(2,5-dimethylphenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66291160
methyl 1-(2,5-dimethylbenzoyl)piperidine-4-carboxylate
CID 43404824
(2,5-dimethylphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 62370766
(2,5-dimethylphenyl)-[4-(1-methylpiperidin-4-yl)oxypiperidin-1-yl]methanone
CID 91916408
[4-(3,4-dimethylphenoxy)piperidin-1-yl]-(2,5-dimethylphenyl)methanone
CID 55803881
[2-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-(3-methoxypyrrolidin-1-yl)methanone
CID 103537014
(4-chloro-3-methylpiperidin-1-yl)-(2,5-dimethylphenyl)methanone
CID 114683079
(2-bromo-3-methylphenyl)-(3-methoxypyrrolidin-1-yl)methanone
CID 107982633
methyl 4-(2,5-dimethylbenzoyl)morpholine-2-carboxylate
CID 78926875
(3-methoxypiperidin-1-yl)-[5-methyl-2-(1,2,4-triazol-4-yl)phenyl]methanone
CID 136539554
[3-(aminomethyl)-4-methylpiperidin-1-yl]-(2,5-dimethylphenyl)methanone
CID 114960355

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethylphenyl)-[(3S)-3-methoxypyrrolidin-1-yl]methanone?
The IUPAC name of (2,5-dimethylphenyl)-[(3S)-3-methoxypyrrolidin-1-yl]methanone (CID 166697905) is (2,5-dimethylphenyl)-[(3S)-3-methoxypyrrolidin-1-yl]methanone.
What is the SMILES notation for (2,5-dimethylphenyl)-[(3S)-3-methoxypyrrolidin-1-yl]methanone?
The canonical SMILES for (2,5-dimethylphenyl)-[(3S)-3-methoxypyrrolidin-1-yl]methanone is CO[C@H]1CCN(C(=O)c2cc(C)ccc2C)C1.
What is the InChIKey of (2,5-dimethylphenyl)-[(3S)-3-methoxypyrrolidin-1-yl]methanone?
The InChIKey is IZHJNCQDFIEUHU-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H19NO2/c1-10-4-5-11(2)13(8-10)14(16)15-7-6-12(9-15)17-3/h4-5,8,12H,6-7,9H2,1-3H3/t12-/m0/s1.
What are the key properties of (2,5-dimethylphenyl)-[(3S)-3-methoxypyrrolidin-1-yl]methanone?
(2,5-dimethylphenyl)-[(3S)-3-methoxypyrrolidin-1-yl]methanone has a molecular weight of 233.31 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethylphenyl)-[(3S)-3-methoxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 166697905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).