(2S)-2-N-(1,3-benzodioxol-5-ylmethyl)-1-N-(2-methoxyphenyl)pyrrolidine-1,2-dicarboxamide

C21H23N3O5 — CID 1468684

IUPAC(2S)-2-N-(1,3-benzodioxol-5-ylmethyl)-1-N-(2-methoxyphenyl)pyrrolidine-1,2-dicarboxamide
SMILESCOc1ccccc1NC(=O)N1CCC[C@H]1C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H23N3O5/c1-27-17-7-3-2-5-15(17)23-21(26)24-10-4-6-16(24)20(25)22-12-14-8-9-18-19(11-14)29-13-28-18/h2-3,5,7-9,11,16H,4,6,10,12-13H2,1H3,(H,22,25)(H,23,26)/t16-/m0/s1
InChIKeyDSOBUBNQGZZXEE-INIZCTEOSA-N
MW397.43 g/mol
LogP2.74
Rot. Bonds5

About (2S)-2-N-(1,3-benzodioxol-5-ylmethyl)-1-N-(2-methoxyphenyl)pyrrolidine-1,2-dicarboxamide

(2S)-2-N-(1,3-benzodioxol-5-ylmethyl)-1-N-(2-methoxyphenyl)pyrrolidine-1,2-dicarboxamide (PubChem CID 1468684) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is (2S)-2-N-(1,3-benzodioxol-5-ylmethyl)-1-N-(2-methoxyphenyl)pyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2S)-2-N-(1,3-benzodioxol-5-ylmethyl)-1-N-(2-methoxyphenyl)pyrrolidine-1,2-dicarboxamide
PubChem CID1468684
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Name(2S)-2-N-(1,3-benzodioxol-5-ylmethyl)-1-N-(2-methoxyphenyl)pyrrolidine-1,2-dicarboxamide
SMILESCOc1ccccc1NC(=O)N1CCC[C@H]1C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H23N3O5/c1-27-17-7-3-2-5-15(17)23-21(26)24-10-4-6-16(24)20(25)22-12-14-8-9-18-19(11-14)29-13-28-18/h2-3,5,7-9,11,16H,4,6,10,12-13H2,1H3,(H,22,25)(H,23,26)/t16-/m0/s1
InChIKeyDSOBUBNQGZZXEE-INIZCTEOSA-N
XLogP2.74
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-N-(1,3-benzodioxol-5-yl)-1-N-(2-methoxyphenyl)pyrrolidine-1,2-dicarboxamide
CID 646276
2-N-(1,3-benzodioxol-5-ylmethyl)-1-N-(4-methylphenyl)pyrrolidine-1,2-dicarboxamide
CID 24792243
2-N-[(2-fluorophenyl)methyl]-1-N-(2-methoxyphenyl)pyrrolidine-1,2-dicarboxamide
CID 647975
(2S)-2-N-[(2-fluorophenyl)methyl]-1-N-(2-methoxyphenyl)pyrrolidine-1,2-dicarboxamide
CID 1468858
N-(1,3-benzodioxol-5-ylmethyl)-N'-(2-methoxyphenyl)propanediamide
CID 108947229
(2R)-2-N-(2,4-dimethoxyphenyl)-1-N-(2-methoxyphenyl)pyrrolidine-1,2-dicarboxamide
CID 1468706
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-1-methylsulfonylpyrrolidine-2-carboxamide
CID 39892035
(2R)-2-N-(1,3-benzodioxol-5-yl)-1-N-benzylpyrrolidine-1,2-dicarboxamide
CID 1468785
2-N-(1,3-benzodioxol-5-yl)-1-N-benzylpyrrolidine-1,2-dicarboxamide
CID 649014
2-N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-1-N-(2-ethoxyphenyl)pyrrolidine-1,2-dicarboxamide
CID 3359055
1-N-(2-methoxyphenyl)-2-N-(3-methoxyphenyl)pyrrolidine-1,2-dicarboxamide
CID 3219712
2-N-(2,6-dimethylphenyl)-1-N-(2-methoxyphenyl)pyrrolidine-1,2-dicarboxamide
CID 3219774

Frequently Asked Questions

What is the IUPAC name of (2S)-2-N-(1,3-benzodioxol-5-ylmethyl)-1-N-(2-methoxyphenyl)pyrrolidine-1,2-dicarboxamide?
The IUPAC name of (2S)-2-N-(1,3-benzodioxol-5-ylmethyl)-1-N-(2-methoxyphenyl)pyrrolidine-1,2-dicarboxamide (CID 1468684) is (2S)-2-N-(1,3-benzodioxol-5-ylmethyl)-1-N-(2-methoxyphenyl)pyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for (2S)-2-N-(1,3-benzodioxol-5-ylmethyl)-1-N-(2-methoxyphenyl)pyrrolidine-1,2-dicarboxamide?
The canonical SMILES for (2S)-2-N-(1,3-benzodioxol-5-ylmethyl)-1-N-(2-methoxyphenyl)pyrrolidine-1,2-dicarboxamide is COc1ccccc1NC(=O)N1CCC[C@H]1C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of (2S)-2-N-(1,3-benzodioxol-5-ylmethyl)-1-N-(2-methoxyphenyl)pyrrolidine-1,2-dicarboxamide?
The InChIKey is DSOBUBNQGZZXEE-INIZCTEOSA-N. The full InChI is InChI=1S/C21H23N3O5/c1-27-17-7-3-2-5-15(17)23-21(26)24-10-4-6-16(24)20(25)22-12-14-8-9-18-19(11-14)29-13-28-18/h2-3,5,7-9,11,16H,4,6,10,12-13H2,1H3,(H,22,25)(H,23,26)/t16-/m0/s1.
What are the key properties of (2S)-2-N-(1,3-benzodioxol-5-ylmethyl)-1-N-(2-methoxyphenyl)pyrrolidine-1,2-dicarboxamide?
(2S)-2-N-(1,3-benzodioxol-5-ylmethyl)-1-N-(2-methoxyphenyl)pyrrolidine-1,2-dicarboxamide has a molecular weight of 397.43 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-N-(1,3-benzodioxol-5-ylmethyl)-1-N-(2-methoxyphenyl)pyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 1468684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).