N-(6-chloro-1,3-benzodioxol-5-yl)-4-methoxypyrrolidine-2-carboxamide

C13H15ClN2O4 — CID 61215348

IUPACN-(6-chloro-1,3-benzodioxol-5-yl)-4-methoxypyrrolidine-2-carboxamide
SMILESCOC1CNC(C(=O)Nc2cc3c(cc2Cl)OCO3)C1
InChIInChI=1S/C13H15ClN2O4/c1-18-7-2-10(15-5-7)13(17)16-9-4-12-11(3-8(9)14)19-6-20-12/h3-4,7,10,15H,2,5-6H2,1H3,(H,16,17)
InChIKeyIFRIETYLROIQNS-UHFFFAOYSA-N
MW298.73 g/mol
LogP1.38
Rot. Bonds3

About N-(6-chloro-1,3-benzodioxol-5-yl)-4-methoxypyrrolidine-2-carboxamide

N-(6-chloro-1,3-benzodioxol-5-yl)-4-methoxypyrrolidine-2-carboxamide (PubChem CID 61215348) has the molecular formula C13H15ClN2O4 and a molecular weight of 298.73 g/mol. Its IUPAC name is N-(6-chloro-1,3-benzodioxol-5-yl)-4-methoxypyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(6-chloro-1,3-benzodioxol-5-yl)-4-methoxypyrrolidine-2-carboxamide
PubChem CID61215348
Molecular FormulaC13H15ClN2O4
Molecular Weight298.73 g/mol
Exact Mass298.07
IUPAC NameN-(6-chloro-1,3-benzodioxol-5-yl)-4-methoxypyrrolidine-2-carboxamide
SMILESCOC1CNC(C(=O)Nc2cc3c(cc2Cl)OCO3)C1
InChIInChI=1S/C13H15ClN2O4/c1-18-7-2-10(15-5-7)13(17)16-9-4-12-11(3-8(9)14)19-6-20-12/h3-4,7,10,15H,2,5-6H2,1H3,(H,16,17)
InChIKeyIFRIETYLROIQNS-UHFFFAOYSA-N
XLogP1.38
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.73
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-chloro-5-methylphenyl)-4-methoxypyrrolidine-2-carboxamide
CID 103832911
N-(2,6-dichloro-4-fluorophenyl)-4-methoxypyrrolidine-2-carboxamide
CID 83079301
N-(4-bromo-2,3-dichlorophenyl)-4-methoxypyrrolidine-2-carboxamide
CID 107790383
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methoxypyrrolidine-2-carboxamide
CID 61213291
4-methoxy-N-(2-methylphenyl)pyrrolidine-2-carboxamide
CID 61214161
N-(2,4-dibromophenyl)-4-methoxypyrrolidine-2-carboxamide
CID 61214476
N-(2,5-difluorophenyl)-4-methoxypyrrolidine-2-carboxamide
CID 61214007
N-(6-chloro-1,3-benzodioxol-5-yl)-2,2-dimethylpropanamide
CID 60699580
2-[(4-methoxypyrrolidine-2-carbonyl)amino]benzoic acid
CID 61213078
4-methoxy-N-(2-methylsulfanylphenyl)pyrrolidine-2-carboxamide
CID 61214477
2,4-difluoro-5-[(4-methoxypyrrolidine-2-carbonyl)amino]benzoic acid
CID 61213171
N-[2-(dimethylcarbamoyl)phenyl]-4-methoxypyrrolidine-2-carboxamide
CID 61213314

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-1,3-benzodioxol-5-yl)-4-methoxypyrrolidine-2-carboxamide?
The IUPAC name of N-(6-chloro-1,3-benzodioxol-5-yl)-4-methoxypyrrolidine-2-carboxamide (CID 61215348) is N-(6-chloro-1,3-benzodioxol-5-yl)-4-methoxypyrrolidine-2-carboxamide.
What is the SMILES notation for N-(6-chloro-1,3-benzodioxol-5-yl)-4-methoxypyrrolidine-2-carboxamide?
The canonical SMILES for N-(6-chloro-1,3-benzodioxol-5-yl)-4-methoxypyrrolidine-2-carboxamide is COC1CNC(C(=O)Nc2cc3c(cc2Cl)OCO3)C1.
What is the InChIKey of N-(6-chloro-1,3-benzodioxol-5-yl)-4-methoxypyrrolidine-2-carboxamide?
The InChIKey is IFRIETYLROIQNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O4/c1-18-7-2-10(15-5-7)13(17)16-9-4-12-11(3-8(9)14)19-6-20-12/h3-4,7,10,15H,2,5-6H2,1H3,(H,16,17).
What are the key properties of N-(6-chloro-1,3-benzodioxol-5-yl)-4-methoxypyrrolidine-2-carboxamide?
N-(6-chloro-1,3-benzodioxol-5-yl)-4-methoxypyrrolidine-2-carboxamide has a molecular weight of 298.73 g/mol, XLogP of 1.38, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-1,3-benzodioxol-5-yl)-4-methoxypyrrolidine-2-carboxamide is sourced from PubChem (CID 61215348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).