[2-(4-hydroxyoxan-3-yl)pyrrolidin-1-yl]-(4-methoxy-3,5-dimethylphenyl)methanone

C19H27NO4 — CID 128965133

IUPAC[2-(4-hydroxyoxan-3-yl)pyrrolidin-1-yl]-(4-methoxy-3,5-dimethylphenyl)methanone
SMILESCOc1c(C)cc(C(=O)N2CCCC2C2COCCC2O)cc1C
InChIInChI=1S/C19H27NO4/c1-12-9-14(10-13(2)18(12)23-3)19(22)20-7-4-5-16(20)15-11-24-8-6-17(15)21/h9-10,15-17,21H,4-8,11H2,1-3H3
InChIKeyWEVRCBDFWKLELX-UHFFFAOYSA-N
MW333.43 g/mol
LogP2.31
Rot. Bonds3

About [2-(4-hydroxyoxan-3-yl)pyrrolidin-1-yl]-(4-methoxy-3,5-dimethylphenyl)methanone

[2-(4-hydroxyoxan-3-yl)pyrrolidin-1-yl]-(4-methoxy-3,5-dimethylphenyl)methanone (PubChem CID 128965133) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is [2-(4-hydroxyoxan-3-yl)pyrrolidin-1-yl]-(4-methoxy-3,5-dimethylphenyl)methanone.

Molecular Properties

Compound Name[2-(4-hydroxyoxan-3-yl)pyrrolidin-1-yl]-(4-methoxy-3,5-dimethylphenyl)methanone
PubChem CID128965133
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Name[2-(4-hydroxyoxan-3-yl)pyrrolidin-1-yl]-(4-methoxy-3,5-dimethylphenyl)methanone
SMILESCOc1c(C)cc(C(=O)N2CCCC2C2COCCC2O)cc1C
InChIInChI=1S/C19H27NO4/c1-12-9-14(10-13(2)18(12)23-3)19(22)20-7-4-5-16(20)15-11-24-8-6-17(15)21/h9-10,15-17,21H,4-8,11H2,1-3H3
InChIKeyWEVRCBDFWKLELX-UHFFFAOYSA-N
XLogP2.31
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-2-[(3R,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]-(4-methoxy-3,5-dimethylphenyl)methanone
CID 129349776
[(2R)-2-[(3R,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]-(3-methoxy-4-methylphenyl)methanone
CID 129491176
(4-fluoro-3-methylphenyl)-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methanone
CID 129447494
3-[1-[(4-methoxy-3,5-dimethylphenyl)methyl]pyrrolidin-2-yl]oxan-4-ol
CID 167807931
(4-chlorophenyl)-[(2R)-2-[(3R,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methanone
CID 129447461
(2,3-dimethylphenyl)-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methanone
CID 129349773
(2-fluoro-3-methylphenyl)-[(2R)-2-[(3S,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methanone
CID 129349780
[4-(cyclopropylmethoxy)phenyl]-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methanone
CID 129447336
[4-(cyclopropylmethoxy)phenyl]-[(2R)-2-[(3S,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methanone
CID 129447339
(2S,3S)-1-(4-methoxy-3,5-dimethylbenzoyl)-2-methylpiperidine-3-carboxylic acid
CID 122116519
(3,5-dimethoxy-4-methylphenyl)-[(2R)-2-[(1S,2S)-2-hydroxycyclohexyl]pyrrolidin-1-yl]methanone
CID 129481027
[(4aS,8aR)-6-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-(4-methoxy-3,5-dimethylphenyl)methanone
CID 129486069

Frequently Asked Questions

What is the IUPAC name of [2-(4-hydroxyoxan-3-yl)pyrrolidin-1-yl]-(4-methoxy-3,5-dimethylphenyl)methanone?
The IUPAC name of [2-(4-hydroxyoxan-3-yl)pyrrolidin-1-yl]-(4-methoxy-3,5-dimethylphenyl)methanone (CID 128965133) is [2-(4-hydroxyoxan-3-yl)pyrrolidin-1-yl]-(4-methoxy-3,5-dimethylphenyl)methanone.
What is the SMILES notation for [2-(4-hydroxyoxan-3-yl)pyrrolidin-1-yl]-(4-methoxy-3,5-dimethylphenyl)methanone?
The canonical SMILES for [2-(4-hydroxyoxan-3-yl)pyrrolidin-1-yl]-(4-methoxy-3,5-dimethylphenyl)methanone is COc1c(C)cc(C(=O)N2CCCC2C2COCCC2O)cc1C.
What is the InChIKey of [2-(4-hydroxyoxan-3-yl)pyrrolidin-1-yl]-(4-methoxy-3,5-dimethylphenyl)methanone?
The InChIKey is WEVRCBDFWKLELX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO4/c1-12-9-14(10-13(2)18(12)23-3)19(22)20-7-4-5-16(20)15-11-24-8-6-17(15)21/h9-10,15-17,21H,4-8,11H2,1-3H3.
What are the key properties of [2-(4-hydroxyoxan-3-yl)pyrrolidin-1-yl]-(4-methoxy-3,5-dimethylphenyl)methanone?
[2-(4-hydroxyoxan-3-yl)pyrrolidin-1-yl]-(4-methoxy-3,5-dimethylphenyl)methanone has a molecular weight of 333.43 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-hydroxyoxan-3-yl)pyrrolidin-1-yl]-(4-methoxy-3,5-dimethylphenyl)methanone is sourced from PubChem (CID 128965133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).