N-[3-bromo-2-(methoxymethyl)phenyl]pyrrolidine-1-carboxamide

C13H17BrN2O2 — CID 60616505

IUPACN-[3-bromo-2-(methoxymethyl)phenyl]pyrrolidine-1-carboxamide
SMILESCOCc1c(Br)cccc1NC(=O)N1CCCC1
InChIInChI=1S/C13H17BrN2O2/c1-18-9-10-11(14)5-4-6-12(10)15-13(17)16-7-2-3-8-16/h4-6H,2-3,7-9H2,1H3,(H,15,17)
InChIKeyLEYFAYBQJUXYLZ-UHFFFAOYSA-N
MW313.20 g/mol
LogP3.22
Rot. Bonds3

About N-[3-bromo-2-(methoxymethyl)phenyl]pyrrolidine-1-carboxamide

N-[3-bromo-2-(methoxymethyl)phenyl]pyrrolidine-1-carboxamide (PubChem CID 60616505) has the molecular formula C13H17BrN2O2 and a molecular weight of 313.20 g/mol. Its IUPAC name is N-[3-bromo-2-(methoxymethyl)phenyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[3-bromo-2-(methoxymethyl)phenyl]pyrrolidine-1-carboxamide
PubChem CID60616505
Molecular FormulaC13H17BrN2O2
Molecular Weight313.20 g/mol
Exact Mass312.05
IUPAC NameN-[3-bromo-2-(methoxymethyl)phenyl]pyrrolidine-1-carboxamide
SMILESCOCc1c(Br)cccc1NC(=O)N1CCCC1
InChIInChI=1S/C13H17BrN2O2/c1-18-9-10-11(14)5-4-6-12(10)15-13(17)16-7-2-3-8-16/h4-6H,2-3,7-9H2,1H3,(H,15,17)
InChIKeyLEYFAYBQJUXYLZ-UHFFFAOYSA-N
XLogP3.22
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.20
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[3-bromo-2-(methoxymethyl)phenyl]imidazole-1-carboxamide
CID 81268306
N-[3-bromo-2-(methoxymethyl)phenyl]-2,2,2-trifluoroacetamide
CID 63374766
N-[3-bromo-2-(methoxymethyl)phenyl]-4-iodobenzamide
CID 61400591
2-amino-N-[3-bromo-2-(methoxymethyl)phenyl]-3-methoxypropanamide
CID 81089050
N-[3-bromo-2-(methoxymethyl)phenyl]-2-(ethylamino)-2-methylpropanamide
CID 62836118
N-[3-bromo-2-(methoxymethyl)phenyl]azepane-2-carboxamide
CID 64564041
N-[3-(methoxymethyl)phenyl]azepane-1-carboxamide
CID 115581934
N-[2-(3-methoxypropoxy)phenyl]pyrrolidine-1-carboxamide
CID 47373598
N-[3-bromo-2-(methoxymethyl)phenyl]-2-methylpyrrolidine-3-carboxamide
CID 79388230
4-acetyl-N-(2-bromophenyl)piperazine-1-carboxamide
CID 47191929
N-(2-acetylphenyl)pyrrolidine-1-carboxamide
CID 112724111
(2R,3S)-N-[3-chloro-2-(methoxymethyl)phenyl]-2-(hydroxymethyl)-3-methylpiperidine-1-carboxamide
CID 97084478

Frequently Asked Questions

What is the IUPAC name of N-[3-bromo-2-(methoxymethyl)phenyl]pyrrolidine-1-carboxamide?
The IUPAC name of N-[3-bromo-2-(methoxymethyl)phenyl]pyrrolidine-1-carboxamide (CID 60616505) is N-[3-bromo-2-(methoxymethyl)phenyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[3-bromo-2-(methoxymethyl)phenyl]pyrrolidine-1-carboxamide?
The canonical SMILES for N-[3-bromo-2-(methoxymethyl)phenyl]pyrrolidine-1-carboxamide is COCc1c(Br)cccc1NC(=O)N1CCCC1.
What is the InChIKey of N-[3-bromo-2-(methoxymethyl)phenyl]pyrrolidine-1-carboxamide?
The InChIKey is LEYFAYBQJUXYLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2/c1-18-9-10-11(14)5-4-6-12(10)15-13(17)16-7-2-3-8-16/h4-6H,2-3,7-9H2,1H3,(H,15,17).
What are the key properties of N-[3-bromo-2-(methoxymethyl)phenyl]pyrrolidine-1-carboxamide?
N-[3-bromo-2-(methoxymethyl)phenyl]pyrrolidine-1-carboxamide has a molecular weight of 313.20 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-bromo-2-(methoxymethyl)phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 60616505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).