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

C13H16BrFN2O2 — CID 111443782

IUPACN-[(2-bromo-5-fluorophenyl)methyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide
SMILESO=C(NCc1cc(F)ccc1Br)N1CCC(CO)C1
InChIInChI=1S/C13H16BrFN2O2/c14-12-2-1-11(15)5-10(12)6-16-13(19)17-4-3-9(7-17)8-18/h1-2,5,9,18H,3-4,6-8H2,(H,16,19)
InChIKeyCSNILLNMLPYSJW-UHFFFAOYSA-N
MW331.19 g/mol
LogP2.11
Rot. Bonds3

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

N-[(2-bromo-5-fluorophenyl)methyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide (PubChem CID 111443782) has the molecular formula C13H16BrFN2O2 and a molecular weight of 331.19 g/mol. Its IUPAC name is N-[(2-bromo-5-fluorophenyl)methyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[(2-bromo-5-fluorophenyl)methyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide
PubChem CID111443782
Molecular FormulaC13H16BrFN2O2
Molecular Weight331.19 g/mol
Exact Mass330.04
IUPAC NameN-[(2-bromo-5-fluorophenyl)methyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide
SMILESO=C(NCc1cc(F)ccc1Br)N1CCC(CO)C1
InChIInChI=1S/C13H16BrFN2O2/c14-12-2-1-11(15)5-10(12)6-16-13(19)17-4-3-9(7-17)8-18/h1-2,5,9,18H,3-4,6-8H2,(H,16,19)
InChIKeyCSNILLNMLPYSJW-UHFFFAOYSA-N
XLogP2.11
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.19
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-1-N-[(2-bromo-5-fluorophenyl)methyl]pyrrolidine-1,3-dicarboxamide
CID 94650729
(3R)-1-N-[(2-bromo-5-fluorophenyl)methyl]pyrrolidine-1,3-dicarboxamide
CID 94650730
N-(2,3-dihydro-1H-inden-5-ylmethyl)-3-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111443750
4-[(2-bromo-5-fluorophenyl)methylamino]piperidine-1-carboxamide
CID 54902697
N-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111443732
3-(hydroxymethyl)-N-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]pyrrolidine-1-carboxamide
CID 111508966
N-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111440705
2-[(2-bromo-5-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 61016926
3-(2-bromo-5-fluorophenyl)-N-[(1-methylpyrrolidin-3-yl)methyl]propanamide
CID 75503637
N-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111443905
N-(5-bromo-2-fluorophenyl)-3-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111443332
(3S)-N-[(5-cyano-2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidine-1-carboxamide
CID 95968709

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-5-fluorophenyl)methyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide?
The IUPAC name of N-[(2-bromo-5-fluorophenyl)methyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide (CID 111443782) is N-[(2-bromo-5-fluorophenyl)methyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[(2-bromo-5-fluorophenyl)methyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for N-[(2-bromo-5-fluorophenyl)methyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide is O=C(NCc1cc(F)ccc1Br)N1CCC(CO)C1.
What is the InChIKey of N-[(2-bromo-5-fluorophenyl)methyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide?
The InChIKey is CSNILLNMLPYSJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFN2O2/c14-12-2-1-11(15)5-10(12)6-16-13(19)17-4-3-9(7-17)8-18/h1-2,5,9,18H,3-4,6-8H2,(H,16,19).
What are the key properties of N-[(2-bromo-5-fluorophenyl)methyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide?
N-[(2-bromo-5-fluorophenyl)methyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide has a molecular weight of 331.19 g/mol, XLogP of 2.11, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-5-fluorophenyl)methyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 111443782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).