N-(4-bromo-2,3-dichlorophenyl)-4-methoxypyrrolidine-2-carboxamide

C12H13BrCl2N2O2 — CID 107790383

IUPACN-(4-bromo-2,3-dichlorophenyl)-4-methoxypyrrolidine-2-carboxamide
SMILESCOC1CNC(C(=O)Nc2ccc(Br)c(Cl)c2Cl)C1
InChIInChI=1S/C12H13BrCl2N2O2/c1-19-6-4-9(16-5-6)12(18)17-8-3-2-7(13)10(14)11(8)15/h2-3,6,9,16H,4-5H2,1H3,(H,17,18)
InChIKeyJVVRNGBHKUNEPG-UHFFFAOYSA-N
MW368.06 g/mol
LogP3.07
Rot. Bonds3

About N-(4-bromo-2,3-dichlorophenyl)-4-methoxypyrrolidine-2-carboxamide

N-(4-bromo-2,3-dichlorophenyl)-4-methoxypyrrolidine-2-carboxamide (PubChem CID 107790383) has the molecular formula C12H13BrCl2N2O2 and a molecular weight of 368.06 g/mol. Its IUPAC name is N-(4-bromo-2,3-dichlorophenyl)-4-methoxypyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-2,3-dichlorophenyl)-4-methoxypyrrolidine-2-carboxamide
PubChem CID107790383
Molecular FormulaC12H13BrCl2N2O2
Molecular Weight368.06 g/mol
Exact Mass365.95
IUPAC NameN-(4-bromo-2,3-dichlorophenyl)-4-methoxypyrrolidine-2-carboxamide
SMILESCOC1CNC(C(=O)Nc2ccc(Br)c(Cl)c2Cl)C1
InChIInChI=1S/C12H13BrCl2N2O2/c1-19-6-4-9(16-5-6)12(18)17-8-3-2-7(13)10(14)11(8)15/h2-3,6,9,16H,4-5H2,1H3,(H,17,18)
InChIKeyJVVRNGBHKUNEPG-UHFFFAOYSA-N
XLogP3.07
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.06
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-(2,4-dibromophenyl)-4-methoxypyrrolidine-2-carboxamide
CID 61214476
N-(6-bromo-2-methyl-3-pyridinyl)-4-methoxypyrrolidine-2-carboxamide
CID 114050908
N-(2-chloro-5-methylphenyl)-4-methoxypyrrolidine-2-carboxamide
CID 103832911
4-methoxy-N-(2-methylphenyl)pyrrolidine-2-carboxamide
CID 61214161
N-[3-bromo-2-(methoxymethyl)phenyl]-4-methoxypyrrolidine-2-carboxamide
CID 61214081
2-[(4-methoxypyrrolidine-2-carbonyl)amino]benzoic acid
CID 61213078
4-methoxy-N-(2-methylsulfanylphenyl)pyrrolidine-2-carboxamide
CID 61214477
4-methoxy-N-phenylpyrrolidine-2-carboxamide
CID 61213145
4-methoxy-N-[2-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
CID 61215179
N-(2,5-difluorophenyl)-4-methoxypyrrolidine-2-carboxamide
CID 61214007
N-(6-chloro-1,3-benzodioxol-5-yl)-4-methoxypyrrolidine-2-carboxamide
CID 61215348
4-methoxy-N-(4-methyl-3-pyridinyl)pyrrolidine-2-carboxamide
CID 63327667

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2,3-dichlorophenyl)-4-methoxypyrrolidine-2-carboxamide?
The IUPAC name of N-(4-bromo-2,3-dichlorophenyl)-4-methoxypyrrolidine-2-carboxamide (CID 107790383) is N-(4-bromo-2,3-dichlorophenyl)-4-methoxypyrrolidine-2-carboxamide.
What is the SMILES notation for N-(4-bromo-2,3-dichlorophenyl)-4-methoxypyrrolidine-2-carboxamide?
The canonical SMILES for N-(4-bromo-2,3-dichlorophenyl)-4-methoxypyrrolidine-2-carboxamide is COC1CNC(C(=O)Nc2ccc(Br)c(Cl)c2Cl)C1.
What is the InChIKey of N-(4-bromo-2,3-dichlorophenyl)-4-methoxypyrrolidine-2-carboxamide?
The InChIKey is JVVRNGBHKUNEPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrCl2N2O2/c1-19-6-4-9(16-5-6)12(18)17-8-3-2-7(13)10(14)11(8)15/h2-3,6,9,16H,4-5H2,1H3,(H,17,18).
What are the key properties of N-(4-bromo-2,3-dichlorophenyl)-4-methoxypyrrolidine-2-carboxamide?
N-(4-bromo-2,3-dichlorophenyl)-4-methoxypyrrolidine-2-carboxamide has a molecular weight of 368.06 g/mol, XLogP of 3.07, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2,3-dichlorophenyl)-4-methoxypyrrolidine-2-carboxamide is sourced from PubChem (CID 107790383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).