(4-chloro-2-methoxyphenyl)-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]methanone

C14H18ClNO3 — CID 72881471

IUPAC(4-chloro-2-methoxyphenyl)-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]methanone
SMILESCOc1cc(Cl)ccc1C(=O)N1C[C@@H](C)[C@@](C)(O)C1
InChIInChI=1S/C14H18ClNO3/c1-9-7-16(8-14(9,2)18)13(17)11-5-4-10(15)6-12(11)19-3/h4-6,9,18H,7-8H2,1-3H3/t9-,14+/m1/s1
InChIKeyIMTXNKANYJUYQM-OTYXRUKQSA-N
MW283.75 g/mol
LogP2.19
Rot. Bonds2

About (4-chloro-2-methoxyphenyl)-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]methanone

(4-chloro-2-methoxyphenyl)-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]methanone (PubChem CID 72881471) has the molecular formula C14H18ClNO3 and a molecular weight of 283.75 g/mol. Its IUPAC name is (4-chloro-2-methoxyphenyl)-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-chloro-2-methoxyphenyl)-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]methanone
PubChem CID72881471
Molecular FormulaC14H18ClNO3
Molecular Weight283.75 g/mol
Exact Mass283.10
IUPAC Name(4-chloro-2-methoxyphenyl)-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]methanone
SMILESCOc1cc(Cl)ccc1C(=O)N1C[C@@H](C)[C@@](C)(O)C1
InChIInChI=1S/C14H18ClNO3/c1-9-7-16(8-14(9,2)18)13(17)11-5-4-10(15)6-12(11)19-3/h4-6,9,18H,7-8H2,1-3H3/t9-,14+/m1/s1
InChIKeyIMTXNKANYJUYQM-OTYXRUKQSA-N
XLogP2.19
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.75
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4-chloro-2-methoxyphenyl)-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]methanone with MolForge

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Related Compounds

(4-chloro-2-methoxyphenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106671460
(2-chlorophenyl)-[(3S,4S)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]methanone
CID 133119992
1-(4-chloro-2-methoxybenzoyl)pyrrolidine-3-carboxylic acid
CID 63031979
(4-chloro-2-methoxyphenyl)-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119580362
(4-chloro-2-methoxyphenyl)-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119493215
methyl (3aS,6aS)-5-(4-chloro-2-methoxybenzoyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate
CID 162638715
(4-chloro-2-methoxyphenyl)-[8-(4-methyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]methanone
CID 155881850
(4-chloro-2-methoxyphenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 63263315
(3S)-1-(4-chloro-2-methoxybenzoyl)piperidine-3-carbonitrile
CID 96560503
(3S)-1-(4-chloro-2-methoxybenzoyl)-3-hydroxypiperidine-3-carboxamide
CID 129485552
1-(4-chloro-2-methoxybenzoyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 63144862
[2-(bromomethyl)-6-methylmorpholin-4-yl]-(4-chloro-2-methoxyphenyl)methanone
CID 102937644

Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-methoxyphenyl)-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]methanone?
The IUPAC name of (4-chloro-2-methoxyphenyl)-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]methanone (CID 72881471) is (4-chloro-2-methoxyphenyl)-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-chloro-2-methoxyphenyl)-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]methanone?
The canonical SMILES for (4-chloro-2-methoxyphenyl)-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]methanone is COc1cc(Cl)ccc1C(=O)N1C[C@@H](C)[C@@](C)(O)C1.
What is the InChIKey of (4-chloro-2-methoxyphenyl)-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]methanone?
The InChIKey is IMTXNKANYJUYQM-OTYXRUKQSA-N. The full InChI is InChI=1S/C14H18ClNO3/c1-9-7-16(8-14(9,2)18)13(17)11-5-4-10(15)6-12(11)19-3/h4-6,9,18H,7-8H2,1-3H3/t9-,14+/m1/s1.
What are the key properties of (4-chloro-2-methoxyphenyl)-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]methanone?
(4-chloro-2-methoxyphenyl)-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]methanone has a molecular weight of 283.75 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-methoxyphenyl)-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 72881471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).