(3,5-dimethoxy-4-methylphenyl)-[(2R)-2-[(1S,2S)-2-hydroxycyclohexyl]pyrrolidin-1-yl]methanone

C20H29NO4 — CID 129481027

IUPAC(3,5-dimethoxy-4-methylphenyl)-[(2R)-2-[(1S,2S)-2-hydroxycyclohexyl]pyrrolidin-1-yl]methanone
SMILESCOc1cc(C(=O)N2CCC[C@@H]2[C@@H]2CCCC[C@@H]2O)cc(OC)c1C
InChIInChI=1S/C20H29NO4/c1-13-18(24-2)11-14(12-19(13)25-3)20(23)21-10-6-8-16(21)15-7-4-5-9-17(15)22/h11-12,15-17,22H,4-10H2,1-3H3/t15-,16+,17-/m0/s1
InChIKeyOPBWOIJNTPDZLK-BBWFWOEESA-N
MW347.46 g/mol
LogP3.17
Rot. Bonds4

About (3,5-dimethoxy-4-methylphenyl)-[(2R)-2-[(1S,2S)-2-hydroxycyclohexyl]pyrrolidin-1-yl]methanone

(3,5-dimethoxy-4-methylphenyl)-[(2R)-2-[(1S,2S)-2-hydroxycyclohexyl]pyrrolidin-1-yl]methanone (PubChem CID 129481027) has the molecular formula C20H29NO4 and a molecular weight of 347.46 g/mol. Its IUPAC name is (3,5-dimethoxy-4-methylphenyl)-[(2R)-2-[(1S,2S)-2-hydroxycyclohexyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3,5-dimethoxy-4-methylphenyl)-[(2R)-2-[(1S,2S)-2-hydroxycyclohexyl]pyrrolidin-1-yl]methanone
PubChem CID129481027
Molecular FormulaC20H29NO4
Molecular Weight347.46 g/mol
Exact Mass347.21
IUPAC Name(3,5-dimethoxy-4-methylphenyl)-[(2R)-2-[(1S,2S)-2-hydroxycyclohexyl]pyrrolidin-1-yl]methanone
SMILESCOc1cc(C(=O)N2CCC[C@@H]2[C@@H]2CCCC[C@@H]2O)cc(OC)c1C
InChIInChI=1S/C20H29NO4/c1-13-18(24-2)11-14(12-19(13)25-3)20(23)21-10-6-8-16(21)15-7-4-5-9-17(15)22/h11-12,15-17,22H,4-10H2,1-3H3/t15-,16+,17-/m0/s1
InChIKeyOPBWOIJNTPDZLK-BBWFWOEESA-N
XLogP3.17
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3,5-dimethoxy-4-methylphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 61411271
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(4-bromo-3,5-dimethoxyphenyl)methanone
CID 51231649
[(2R)-2-[(3R,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]-(3-methoxy-4-methylphenyl)methanone
CID 129491176
1-(3,5-dimethoxy-4-methylbenzoyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 55669558
[2-(2-hydroxycyclohexyl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 79546610
methyl 2-(2-hydroxycyclopentyl)pyrrolidine-1-carboxylate
CID 79544161
[2-(4-hydroxyoxan-3-yl)pyrrolidin-1-yl]-(4-methoxy-3,5-dimethylphenyl)methanone
CID 128965133
[(2R)-2-[(3R,4S)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]-(4-methoxy-3,5-dimethylphenyl)methanone
CID 129349776
(2R)-1-(3,5-dimethoxy-4-methylbenzoyl)-N-hydroxyazetidine-2-carboxamide
CID 10040078
(3,5-dimethoxy-4-methylphenyl)-[3-(methylamino)piperidin-1-yl]methanone
CID 119493630
(3-methoxy-4-methylphenyl)-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]methanone
CID 95291169
[(2R)-2-[(1R,2S)-2-hydroxycyclohexyl]pyrrolidin-1-yl]-(3-methylfuran-2-yl)methanone
CID 129372840

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethoxy-4-methylphenyl)-[(2R)-2-[(1S,2S)-2-hydroxycyclohexyl]pyrrolidin-1-yl]methanone?
The IUPAC name of (3,5-dimethoxy-4-methylphenyl)-[(2R)-2-[(1S,2S)-2-hydroxycyclohexyl]pyrrolidin-1-yl]methanone (CID 129481027) is (3,5-dimethoxy-4-methylphenyl)-[(2R)-2-[(1S,2S)-2-hydroxycyclohexyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (3,5-dimethoxy-4-methylphenyl)-[(2R)-2-[(1S,2S)-2-hydroxycyclohexyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (3,5-dimethoxy-4-methylphenyl)-[(2R)-2-[(1S,2S)-2-hydroxycyclohexyl]pyrrolidin-1-yl]methanone is COc1cc(C(=O)N2CCC[C@@H]2[C@@H]2CCCC[C@@H]2O)cc(OC)c1C.
What is the InChIKey of (3,5-dimethoxy-4-methylphenyl)-[(2R)-2-[(1S,2S)-2-hydroxycyclohexyl]pyrrolidin-1-yl]methanone?
The InChIKey is OPBWOIJNTPDZLK-BBWFWOEESA-N. The full InChI is InChI=1S/C20H29NO4/c1-13-18(24-2)11-14(12-19(13)25-3)20(23)21-10-6-8-16(21)15-7-4-5-9-17(15)22/h11-12,15-17,22H,4-10H2,1-3H3/t15-,16+,17-/m0/s1.
What are the key properties of (3,5-dimethoxy-4-methylphenyl)-[(2R)-2-[(1S,2S)-2-hydroxycyclohexyl]pyrrolidin-1-yl]methanone?
(3,5-dimethoxy-4-methylphenyl)-[(2R)-2-[(1S,2S)-2-hydroxycyclohexyl]pyrrolidin-1-yl]methanone has a molecular weight of 347.46 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethoxy-4-methylphenyl)-[(2R)-2-[(1S,2S)-2-hydroxycyclohexyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 129481027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).