(2,3-dimethylphenyl)-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methanone

C18H25NO3 — CID 129349773

IUPAC(2,3-dimethylphenyl)-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methanone
SMILESCc1cccc(C(=O)N2CCC[C@@H]2[C@H]2COCC[C@H]2O)c1C
InChIInChI=1S/C18H25NO3/c1-12-5-3-6-14(13(12)2)18(21)19-9-4-7-16(19)15-11-22-10-8-17(15)20/h3,5-6,15-17,20H,4,7-11H2,1-2H3/t15-,16-,17-/m1/s1
InChIKeyVSTWQHCJYCTEGT-BRWVUGGUSA-N
MW303.40 g/mol
LogP2.31
Rot. Bonds2

About (2,3-dimethylphenyl)-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methanone

(2,3-dimethylphenyl)-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methanone (PubChem CID 129349773) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is (2,3-dimethylphenyl)-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2,3-dimethylphenyl)-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methanone
PubChem CID129349773
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name(2,3-dimethylphenyl)-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methanone
SMILESCc1cccc(C(=O)N2CCC[C@@H]2[C@H]2COCC[C@H]2O)c1C
InChIInChI=1S/C18H25NO3/c1-12-5-3-6-14(13(12)2)18(21)19-9-4-7-16(19)15-11-22-10-8-17(15)20/h3,5-6,15-17,20H,4,7-11H2,1-2H3/t15-,16-,17-/m1/s1
InChIKeyVSTWQHCJYCTEGT-BRWVUGGUSA-N
XLogP2.31
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2-fluoro-3-methylphenyl)-[(2R)-2-[(3S,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methanone
CID 129349780
(4-fluoronaphthalen-1-yl)-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methanone
CID 129447181
(4-fluoro-3-methylphenyl)-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methanone
CID 129447494
[(2R)-2-[(3R,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]-(4-methoxy-3,5-dimethylphenyl)methanone
CID 129349776
[2-(4-hydroxyoxan-3-yl)pyrrolidin-1-yl]-(4-methoxy-3,5-dimethylphenyl)methanone
CID 128965133
[(2R)-2-[(3R,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]-(3-methoxy-4-methylphenyl)methanone
CID 129491176
(4-chlorophenyl)-[(2R)-2-[(3R,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methanone
CID 129447461
(2-fluoro-3-methylphenyl)-[3-(2-hydroxycyclopentyl)morpholin-4-yl]methanone
CID 128987900
[2-(4-hydroxyoxan-3-yl)pyrrolidin-1-yl]-(1-phenylcyclopentyl)methanone
CID 128964038
1-(2,3-dimethylbenzoyl)piperidine-2-carboxylic acid
CID 16790921
N-cyclopropyl-1-(2,3-dimethylbenzoyl)pyrrolidine-2-carboxamide
CID 78857677
[4-(cyclopropylmethoxy)phenyl]-[(2R)-2-[(3S,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methanone
CID 129447339

Frequently Asked Questions

What is the IUPAC name of (2,3-dimethylphenyl)-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methanone?
The IUPAC name of (2,3-dimethylphenyl)-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methanone (CID 129349773) is (2,3-dimethylphenyl)-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (2,3-dimethylphenyl)-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (2,3-dimethylphenyl)-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methanone is Cc1cccc(C(=O)N2CCC[C@@H]2[C@H]2COCC[C@H]2O)c1C.
What is the InChIKey of (2,3-dimethylphenyl)-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methanone?
The InChIKey is VSTWQHCJYCTEGT-BRWVUGGUSA-N. The full InChI is InChI=1S/C18H25NO3/c1-12-5-3-6-14(13(12)2)18(21)19-9-4-7-16(19)15-11-22-10-8-17(15)20/h3,5-6,15-17,20H,4,7-11H2,1-2H3/t15-,16-,17-/m1/s1.
What are the key properties of (2,3-dimethylphenyl)-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methanone?
(2,3-dimethylphenyl)-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methanone has a molecular weight of 303.40 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethylphenyl)-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 129349773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).