methyl 1-[(3R)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylate

C20H26N2O6 — CID 9396744

IUPACmethyl 1-[(3R)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)[C@@H]2CC(=O)N(c3cc(OC)ccc3OC)C2)CC1
InChIInChI=1S/C20H26N2O6/c1-26-15-4-5-17(27-2)16(11-15)22-12-14(10-18(22)23)19(24)21-8-6-13(7-9-21)20(25)28-3/h4-5,11,13-14H,6-10,12H2,1-3H3/t14-/m1/s1
InChIKeyXFHSVEHLYHAMBY-CQSZACIVSA-N
MW390.44 g/mol
LogP1.47
Rot. Bonds5

About methyl 1-[(3R)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylate

methyl 1-[(3R)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylate (PubChem CID 9396744) has the molecular formula C20H26N2O6 and a molecular weight of 390.44 g/mol. Its IUPAC name is methyl 1-[(3R)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3R)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylate
PubChem CID9396744
Molecular FormulaC20H26N2O6
Molecular Weight390.44 g/mol
Exact Mass390.18
IUPAC Namemethyl 1-[(3R)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)[C@@H]2CC(=O)N(c3cc(OC)ccc3OC)C2)CC1
InChIInChI=1S/C20H26N2O6/c1-26-15-4-5-17(27-2)16(11-15)22-12-14(10-18(22)23)19(24)21-8-6-13(7-9-21)20(25)28-3/h4-5,11,13-14H,6-10,12H2,1-3H3/t14-/m1/s1
InChIKeyXFHSVEHLYHAMBY-CQSZACIVSA-N
XLogP1.47
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4S)-1-(2,5-dimethoxyphenyl)-4-(4-methylpiperazin-4-ium-1-carbonyl)pyrrolidin-2-one
CID 9396068
4-[1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carbaldehyde
CID 113188456
methyl 1-[1-[(2,4-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylate
CID 134478032
1-(2-methoxy-5-methylphenyl)-4-[4-(methylamino)piperidine-1-carbonyl]pyrrolidin-2-one
CID 119561638
1-(2,5-dimethoxyphenyl)-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 55576207
1-(2,5-dimethoxyphenyl)-4-[4-(2-hydroxybenzoyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 55851376
(4S)-1-(2,5-dimethoxyphenyl)-4-[(2S)-2-methylmorpholine-4-carbonyl]pyrrolidin-2-one
CID 94020901
methyl 1-(5-bromo-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693461
4-[(3R)-3-aminopyrrolidine-1-carbonyl]-1-(2,4-dimethoxyphenyl)pyrrolidin-2-one
CID 119409348
(4R)-1-(2-methoxy-5-methylphenyl)-4-(piperidine-1-carbonyl)pyrrolidin-2-one
CID 41025662
methyl 1-(5-methoxy-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693752
methyl (3R)-1-(5-amino-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075968

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3R)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[(3R)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylate (CID 9396744) is methyl 1-[(3R)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[(3R)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[(3R)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)[C@@H]2CC(=O)N(c3cc(OC)ccc3OC)C2)CC1.
What is the InChIKey of methyl 1-[(3R)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylate?
The InChIKey is XFHSVEHLYHAMBY-CQSZACIVSA-N. The full InChI is InChI=1S/C20H26N2O6/c1-26-15-4-5-17(27-2)16(11-15)22-12-14(10-18(22)23)19(24)21-8-6-13(7-9-21)20(25)28-3/h4-5,11,13-14H,6-10,12H2,1-3H3/t14-/m1/s1.
What are the key properties of methyl 1-[(3R)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylate?
methyl 1-[(3R)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylate has a molecular weight of 390.44 g/mol, XLogP of 1.47, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(3R)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 9396744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).