N-(5-bromo-2-fluorophenyl)-3-(hydroxymethyl)pyrrolidine-1-carboxamide

C12H14BrFN2O2 — CID 111443332

IUPACN-(5-bromo-2-fluorophenyl)-3-(hydroxymethyl)pyrrolidine-1-carboxamide
SMILESO=C(Nc1cc(Br)ccc1F)N1CCC(CO)C1
InChIInChI=1S/C12H14BrFN2O2/c13-9-1-2-10(14)11(5-9)15-12(18)16-4-3-8(6-16)7-17/h1-2,5,8,17H,3-4,6-7H2,(H,15,18)
InChIKeyPJELHVSHKHRKHQ-UHFFFAOYSA-N
MW317.16 g/mol
LogP2.43
Rot. Bonds2

About N-(5-bromo-2-fluorophenyl)-3-(hydroxymethyl)pyrrolidine-1-carboxamide

N-(5-bromo-2-fluorophenyl)-3-(hydroxymethyl)pyrrolidine-1-carboxamide (PubChem CID 111443332) has the molecular formula C12H14BrFN2O2 and a molecular weight of 317.16 g/mol. Its IUPAC name is N-(5-bromo-2-fluorophenyl)-3-(hydroxymethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-(5-bromo-2-fluorophenyl)-3-(hydroxymethyl)pyrrolidine-1-carboxamide
PubChem CID111443332
Molecular FormulaC12H14BrFN2O2
Molecular Weight317.16 g/mol
Exact Mass316.02
IUPAC NameN-(5-bromo-2-fluorophenyl)-3-(hydroxymethyl)pyrrolidine-1-carboxamide
SMILESO=C(Nc1cc(Br)ccc1F)N1CCC(CO)C1
InChIInChI=1S/C12H14BrFN2O2/c13-9-1-2-10(14)11(5-9)15-12(18)16-4-3-8(6-16)7-17/h1-2,5,8,17H,3-4,6-7H2,(H,15,18)
InChIKeyPJELHVSHKHRKHQ-UHFFFAOYSA-N
XLogP2.43
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.16
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(hydroxymethyl)-N-(2,3,4-trifluorophenyl)pyrrolidine-1-carboxamide
CID 111442897
(3R)-N-[2-(4-chlorophenyl)-4-fluorophenyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 129393354
3-(5-bromo-2-fluorophenyl)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 76941850
2-[(3-aminopyrrolidine-1-carbonyl)amino]-4-bromobenzoic acid
CID 55029999
N-(2-fluorophenyl)-3-(2-hydroxyethyl)pyrrolidine-1-carboxamide
CID 113241349
N-(2-fluorophenyl)-2-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoacetamide
CID 111798569
(5-bromo-2-chlorophenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 62370584
4-(2-aminoethyl)-N-(2,5-difluorophenyl)piperidine-1-carboxamide;dihydrochloride
CID 155823379
N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111443142
2-[1-[(5-bromo-2-methylphenyl)carbamoyl]piperidin-4-yl]acetic acid
CID 79611094
[1-[(5-bromo-2-fluorophenyl)methyl]pyrrolidin-3-yl]methanol
CID 62371729
N-[(2-bromo-5-fluorophenyl)methyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111443782

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-fluorophenyl)-3-(hydroxymethyl)pyrrolidine-1-carboxamide?
The IUPAC name of N-(5-bromo-2-fluorophenyl)-3-(hydroxymethyl)pyrrolidine-1-carboxamide (CID 111443332) is N-(5-bromo-2-fluorophenyl)-3-(hydroxymethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for N-(5-bromo-2-fluorophenyl)-3-(hydroxymethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for N-(5-bromo-2-fluorophenyl)-3-(hydroxymethyl)pyrrolidine-1-carboxamide is O=C(Nc1cc(Br)ccc1F)N1CCC(CO)C1.
What is the InChIKey of N-(5-bromo-2-fluorophenyl)-3-(hydroxymethyl)pyrrolidine-1-carboxamide?
The InChIKey is PJELHVSHKHRKHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFN2O2/c13-9-1-2-10(14)11(5-9)15-12(18)16-4-3-8(6-16)7-17/h1-2,5,8,17H,3-4,6-7H2,(H,15,18).
What are the key properties of N-(5-bromo-2-fluorophenyl)-3-(hydroxymethyl)pyrrolidine-1-carboxamide?
N-(5-bromo-2-fluorophenyl)-3-(hydroxymethyl)pyrrolidine-1-carboxamide has a molecular weight of 317.16 g/mol, XLogP of 2.43, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-fluorophenyl)-3-(hydroxymethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 111443332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).