methyl 2-[[2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]amino]benzoate

C22H26N2O5 — CID 8835199

IUPACmethyl 2-[[2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CN1CCC[C@@H]1c1ccc(OC)cc1OC
InChIInChI=1S/C22H26N2O5/c1-27-15-10-11-17(20(13-15)28-2)19-9-6-12-24(19)14-21(25)23-18-8-5-4-7-16(18)22(26)29-3/h4-5,7-8,10-11,13,19H,6,9,12,14H2,1-3H3,(H,23,25)/t19-/m1/s1
InChIKeySODGHEKRMDMOSF-LJQANCHMSA-N
MW398.46 g/mol
LogP3.27
Rot. Bonds7

About methyl 2-[[2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]amino]benzoate

methyl 2-[[2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]amino]benzoate (PubChem CID 8835199) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is methyl 2-[[2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]amino]benzoate
PubChem CID8835199
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Namemethyl 2-[[2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CN1CCC[C@@H]1c1ccc(OC)cc1OC
InChIInChI=1S/C22H26N2O5/c1-27-15-10-11-17(20(13-15)28-2)19-9-6-12-24(19)14-21(25)23-18-8-5-4-7-16(18)22(26)29-3/h4-5,7-8,10-11,13,19H,6,9,12,14H2,1-3H3,(H,23,25)/t19-/m1/s1
InChIKeySODGHEKRMDMOSF-LJQANCHMSA-N
XLogP3.27
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[[2-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]amino]-4-methylbenzoate
CID 46614985
N'-[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]benzohydrazide
CID 8854676
2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-N-(3,5-dimethylphenyl)acetamide
CID 8835105
methyl N-[2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]carbamate
CID 8856176
N-(2-chloro-4-fluorophenyl)-2-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetamide
CID 46615010
2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-N-(2-methoxy-5-nitrophenyl)acetamide
CID 8835179
N-(3-cyanophenyl)-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetamide
CID 8835103
2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-(2-phenylphenyl)acetamide
CID 8832997
2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-(2-propan-2-ylphenyl)acetamide
CID 8832070
N-(3-cyanophenyl)-2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetamide
CID 8835101
N-[2-(2-chloroanilino)-2-oxoethyl]-2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-N-methylacetamide
CID 27100799
2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-N-(3-methylsulfonylphenyl)acetamide
CID 8857144

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]amino]benzoate (CID 8835199) is methyl 2-[[2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CN1CCC[C@@H]1c1ccc(OC)cc1OC.
What is the InChIKey of methyl 2-[[2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]amino]benzoate?
The InChIKey is SODGHEKRMDMOSF-LJQANCHMSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-27-15-10-11-17(20(13-15)28-2)19-9-6-12-24(19)14-21(25)23-18-8-5-4-7-16(18)22(26)29-3/h4-5,7-8,10-11,13,19H,6,9,12,14H2,1-3H3,(H,23,25)/t19-/m1/s1.
What are the key properties of methyl 2-[[2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]amino]benzoate?
methyl 2-[[2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]amino]benzoate has a molecular weight of 398.46 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 8835199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).