benzyl 2-(1,3-benzodioxol-5-ylcarbamoyl)pyrrolidine-1-carboxylate

C20H20N2O5 — CID 2876217

IUPACbenzyl 2-(1,3-benzodioxol-5-ylcarbamoyl)pyrrolidine-1-carboxylate
SMILESO=C(Nc1ccc2c(c1)OCO2)C1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C20H20N2O5/c23-19(21-15-8-9-17-18(11-15)27-13-26-17)16-7-4-10-22(16)20(24)25-12-14-5-2-1-3-6-14/h1-3,5-6,8-9,11,16H,4,7,10,12-13H2,(H,21,23)
InChIKeyXEYXKWUGCKXVHN-UHFFFAOYSA-N
MW368.39 g/mol
LogP3.15
Rot. Bonds4

About benzyl 2-(1,3-benzodioxol-5-ylcarbamoyl)pyrrolidine-1-carboxylate

benzyl 2-(1,3-benzodioxol-5-ylcarbamoyl)pyrrolidine-1-carboxylate (PubChem CID 2876217) has the molecular formula C20H20N2O5 and a molecular weight of 368.39 g/mol. Its IUPAC name is benzyl 2-(1,3-benzodioxol-5-ylcarbamoyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-(1,3-benzodioxol-5-ylcarbamoyl)pyrrolidine-1-carboxylate
PubChem CID2876217
Molecular FormulaC20H20N2O5
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC Namebenzyl 2-(1,3-benzodioxol-5-ylcarbamoyl)pyrrolidine-1-carboxylate
SMILESO=C(Nc1ccc2c(c1)OCO2)C1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C20H20N2O5/c23-19(21-15-8-9-17-18(11-15)27-13-26-17)16-7-4-10-22(16)20(24)25-12-14-5-2-1-3-6-14/h1-3,5-6,8-9,11,16H,4,7,10,12-13H2,(H,21,23)
InChIKeyXEYXKWUGCKXVHN-UHFFFAOYSA-N
XLogP3.15
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propanamide
CID 674577
N-(1,3-benzodioxol-5-yl)-3-phenylpropanamide
CID 785916
N-(1,3-benzodioxol-5-yl)-2-(4-methylpiperidin-1-yl)acetamide
CID 863856
N-1,3-benzodioxol-5-yl-N'-(4-methylcyclohexyl)ethanediamide
CID 2223231
N-(1,3-benzodioxol-5-yl)-2-(carbamoylamino)-4-methylpentanamide
CID 4005106
2-(2,3-Dihydro-1,4-benzodioxin-6-ylamino)-1-(2-methyl-2,3-dihydroindol-1-yl)propan-1-one
CID 4880364
N-(1,3-benzodioxol-5-yl)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 6497309
N-(1,3-benzodioxol-5-yl)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 6497655
N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2-fluorobenzamide
CID 9442147
N-1,3-benzodioxol-5-yl-5-oxo-1-(3-oxo-1,3-dihydro-2-benzofuran-1-yl)-L-prolinamide
CID 16399116
N-1,3-benzodioxol-5-yl-2-cyclohexyl-3-oxoisoindoline-4-carboxamide
CID 3243353
N-1,3-benzodioxol-5-yl-3-oxo-2-propylisoindoline-4-carboxamide
CID 3244572

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(1,3-benzodioxol-5-ylcarbamoyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 2-(1,3-benzodioxol-5-ylcarbamoyl)pyrrolidine-1-carboxylate (CID 2876217) is benzyl 2-(1,3-benzodioxol-5-ylcarbamoyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 2-(1,3-benzodioxol-5-ylcarbamoyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 2-(1,3-benzodioxol-5-ylcarbamoyl)pyrrolidine-1-carboxylate is O=C(Nc1ccc2c(c1)OCO2)C1CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-(1,3-benzodioxol-5-ylcarbamoyl)pyrrolidine-1-carboxylate?
The InChIKey is XEYXKWUGCKXVHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5/c23-19(21-15-8-9-17-18(11-15)27-13-26-17)16-7-4-10-22(16)20(24)25-12-14-5-2-1-3-6-14/h1-3,5-6,8-9,11,16H,4,7,10,12-13H2,(H,21,23).
What are the key properties of benzyl 2-(1,3-benzodioxol-5-ylcarbamoyl)pyrrolidine-1-carboxylate?
benzyl 2-(1,3-benzodioxol-5-ylcarbamoyl)pyrrolidine-1-carboxylate has a molecular weight of 368.39 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(1,3-benzodioxol-5-ylcarbamoyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 2876217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).