2-[(4-bromophenyl)methyl]-1-[hydroxy(methyl)boranyl]pyrrolidine-2-carboxylic acid

C13H17BBrNO3 — CID 59676735

IUPAC2-[(4-bromophenyl)methyl]-1-[hydroxy(methyl)boranyl]pyrrolidine-2-carboxylic acid
SMILESCB(O)N1CCCC1(Cc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C13H17BBrNO3/c1-14(19)16-8-2-7-13(16,12(17)18)9-10-3-5-11(15)6-4-10/h3-6,19H,2,7-9H2,1H3,(H,17,18)
InChIKeyLVKVNCUJVQLTAS-UHFFFAOYSA-N
MW326.00 g/mol
LogP2.02
Rot. Bonds4

About 2-[(4-bromophenyl)methyl]-1-[hydroxy(methyl)boranyl]pyrrolidine-2-carboxylic acid

2-[(4-bromophenyl)methyl]-1-[hydroxy(methyl)boranyl]pyrrolidine-2-carboxylic acid (PubChem CID 59676735) has the molecular formula C13H17BBrNO3 and a molecular weight of 326.00 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl]-1-[hydroxy(methyl)boranyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl]-1-[hydroxy(methyl)boranyl]pyrrolidine-2-carboxylic acid
PubChem CID59676735
Molecular FormulaC13H17BBrNO3
Molecular Weight326.00 g/mol
Exact Mass325.05
IUPAC Name2-[(4-bromophenyl)methyl]-1-[hydroxy(methyl)boranyl]pyrrolidine-2-carboxylic acid
SMILESCB(O)N1CCCC1(Cc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C13H17BBrNO3/c1-14(19)16-8-2-7-13(16,12(17)18)9-10-3-5-11(15)6-4-10/h3-6,19H,2,7-9H2,1H3,(H,17,18)
InChIKeyLVKVNCUJVQLTAS-UHFFFAOYSA-N
XLogP2.02
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.00
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 2761989
CID 2761989
CID 66509710
CID 66509710
CID 79337284
CID 79337284
CID 81441424
CID 81441424
CID 82970929
CID 82970929
CID 83079957
CID 83079957
CID 83079963
CID 83079963
CID 83080400
CID 83080400
CID 83080486
CID 83080486
CID 83080664
CID 83080664
CID 83080926
CID 83080926
CID 112574962
CID 112574962

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl]-1-[hydroxy(methyl)boranyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 2-[(4-bromophenyl)methyl]-1-[hydroxy(methyl)boranyl]pyrrolidine-2-carboxylic acid (CID 59676735) is 2-[(4-bromophenyl)methyl]-1-[hydroxy(methyl)boranyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 2-[(4-bromophenyl)methyl]-1-[hydroxy(methyl)boranyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 2-[(4-bromophenyl)methyl]-1-[hydroxy(methyl)boranyl]pyrrolidine-2-carboxylic acid is CB(O)N1CCCC1(Cc1ccc(Br)cc1)C(=O)O.
What is the InChIKey of 2-[(4-bromophenyl)methyl]-1-[hydroxy(methyl)boranyl]pyrrolidine-2-carboxylic acid?
The InChIKey is LVKVNCUJVQLTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BBrNO3/c1-14(19)16-8-2-7-13(16,12(17)18)9-10-3-5-11(15)6-4-10/h3-6,19H,2,7-9H2,1H3,(H,17,18).
What are the key properties of 2-[(4-bromophenyl)methyl]-1-[hydroxy(methyl)boranyl]pyrrolidine-2-carboxylic acid?
2-[(4-bromophenyl)methyl]-1-[hydroxy(methyl)boranyl]pyrrolidine-2-carboxylic acid has a molecular weight of 326.00 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl]-1-[hydroxy(methyl)boranyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 59676735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).