1-[2-bromo-4-[(1R)-1-hydroxyethyl]phenyl]pyrrolidine-3-carboxamide

C13H17BrN2O2 — CID 114082228

IUPAC1-[2-bromo-4-[(1R)-1-hydroxyethyl]phenyl]pyrrolidine-3-carboxamide
SMILESC[C@@H](O)c1ccc(N2CCC(C(N)=O)C2)c(Br)c1
InChIInChI=1S/C13H17BrN2O2/c1-8(17)9-2-3-12(11(14)6-9)16-5-4-10(7-16)13(15)18/h2-3,6,8,10,17H,4-5,7H2,1H3,(H2,15,18)/t8-,10?/m1/s1
InChIKeyUWOQWWICNVVDNL-HNHGDDPOSA-N
MW313.19 g/mol
LogP1.81
Rot. Bonds3

About 1-[2-bromo-4-[(1R)-1-hydroxyethyl]phenyl]pyrrolidine-3-carboxamide

1-[2-bromo-4-[(1R)-1-hydroxyethyl]phenyl]pyrrolidine-3-carboxamide (PubChem CID 114082228) has the molecular formula C13H17BrN2O2 and a molecular weight of 313.19 g/mol. Its IUPAC name is 1-[2-bromo-4-[(1R)-1-hydroxyethyl]phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-[2-bromo-4-[(1R)-1-hydroxyethyl]phenyl]pyrrolidine-3-carboxamide
PubChem CID114082228
Molecular FormulaC13H17BrN2O2
Molecular Weight313.19 g/mol
Exact Mass312.05
IUPAC Name1-[2-bromo-4-[(1R)-1-hydroxyethyl]phenyl]pyrrolidine-3-carboxamide
SMILESC[C@@H](O)c1ccc(N2CCC(C(N)=O)C2)c(Br)c1
InChIInChI=1S/C13H17BrN2O2/c1-8(17)9-2-3-12(11(14)6-9)16-5-4-10(7-16)13(15)18/h2-3,6,8,10,17H,4-5,7H2,1H3,(H2,15,18)/t8-,10?/m1/s1
InChIKeyUWOQWWICNVVDNL-HNHGDDPOSA-N
XLogP1.81
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(1R)-1-aminoethyl]-2-bromophenyl]piperidine-3-carboxamide
CID 78936049
1-[2-bromo-4-[(1R)-1-hydroxyethyl]phenyl]-N-methylpiperidine-3-carboxamide
CID 103196774
1-[3-bromo-4-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]ethanol
CID 112626299
1-[2-bromo-4-[(1R)-1-hydroxyethyl]phenyl]piperidine-2-carboxamide
CID 78940404
1-[3-bromo-4-[4-(dimethylamino)piperidin-1-yl]phenyl]ethanol
CID 55130530
1-[4-(azepan-1-yl)-3-bromophenyl]ethanol
CID 62907818
(1S)-1-[3-bromo-4-(3-methoxy-4-methylpiperidin-1-yl)phenyl]ethanol
CID 102959884
1-[4-(1-hydroxyethyl)-2-nitrophenyl]piperidine-3-carboxamide
CID 43505870
1-[3-bromo-4-(3,4-dimethylpiperazin-1-yl)phenyl]ethanol
CID 63609764
1-[3-bromo-4-(4-cyclopropylpiperazin-1-yl)phenyl]ethanol
CID 62909726
(1R)-1-[3-bromo-4-(3,6-dihydro-2H-pyridin-1-yl)phenyl]ethanol
CID 104921365
(1S)-1-[3-bromo-4-(4-methylpiperazin-1-yl)phenyl]ethanol
CID 78939151

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-4-[(1R)-1-hydroxyethyl]phenyl]pyrrolidine-3-carboxamide?
The IUPAC name of 1-[2-bromo-4-[(1R)-1-hydroxyethyl]phenyl]pyrrolidine-3-carboxamide (CID 114082228) is 1-[2-bromo-4-[(1R)-1-hydroxyethyl]phenyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-[2-bromo-4-[(1R)-1-hydroxyethyl]phenyl]pyrrolidine-3-carboxamide?
The canonical SMILES for 1-[2-bromo-4-[(1R)-1-hydroxyethyl]phenyl]pyrrolidine-3-carboxamide is C[C@@H](O)c1ccc(N2CCC(C(N)=O)C2)c(Br)c1.
What is the InChIKey of 1-[2-bromo-4-[(1R)-1-hydroxyethyl]phenyl]pyrrolidine-3-carboxamide?
The InChIKey is UWOQWWICNVVDNL-HNHGDDPOSA-N. The full InChI is InChI=1S/C13H17BrN2O2/c1-8(17)9-2-3-12(11(14)6-9)16-5-4-10(7-16)13(15)18/h2-3,6,8,10,17H,4-5,7H2,1H3,(H2,15,18)/t8-,10?/m1/s1.
What are the key properties of 1-[2-bromo-4-[(1R)-1-hydroxyethyl]phenyl]pyrrolidine-3-carboxamide?
1-[2-bromo-4-[(1R)-1-hydroxyethyl]phenyl]pyrrolidine-3-carboxamide has a molecular weight of 313.19 g/mol, XLogP of 1.81, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-4-[(1R)-1-hydroxyethyl]phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 114082228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).