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

C13H17BrN2O2 — CID 172788960

IUPAC2-[[(4-bromophenyl)methylamino]methyl]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CCCC1CNCc1ccc(Br)cc1
InChIInChI=1S/C13H17BrN2O2/c14-11-5-3-10(4-6-11)8-15-9-12-2-1-7-16(12)13(17)18/h3-6,12,15H,1-2,7-9H2,(H,17,18)
InChIKeyPHHPEKWHGVSKSV-UHFFFAOYSA-N
MW313.19 g/mol
LogP2.68
Rot. Bonds4

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

2-[[(4-bromophenyl)methylamino]methyl]pyrrolidine-1-carboxylic acid (PubChem CID 172788960) has the molecular formula C13H17BrN2O2 and a molecular weight of 313.19 g/mol. Its IUPAC name is 2-[[(4-bromophenyl)methylamino]methyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-[[(4-bromophenyl)methylamino]methyl]pyrrolidine-1-carboxylic acid
PubChem CID172788960
Molecular FormulaC13H17BrN2O2
Molecular Weight313.19 g/mol
Exact Mass312.05
IUPAC Name2-[[(4-bromophenyl)methylamino]methyl]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CCCC1CNCc1ccc(Br)cc1
InChIInChI=1S/C13H17BrN2O2/c14-11-5-3-10(4-6-11)8-15-9-12-2-1-7-16(12)13(17)18/h3-6,12,15H,1-2,7-9H2,(H,17,18)
InChIKeyPHHPEKWHGVSKSV-UHFFFAOYSA-N
XLogP2.68
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[[(4-bromophenyl)methylamino]methyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of 2-[[(4-bromophenyl)methylamino]methyl]pyrrolidine-1-carboxylic acid (CID 172788960) is 2-[[(4-bromophenyl)methylamino]methyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-[[(4-bromophenyl)methylamino]methyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-[[(4-bromophenyl)methylamino]methyl]pyrrolidine-1-carboxylic acid is O=C(O)N1CCCC1CNCc1ccc(Br)cc1.
What is the InChIKey of 2-[[(4-bromophenyl)methylamino]methyl]pyrrolidine-1-carboxylic acid?
The InChIKey is PHHPEKWHGVSKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2/c14-11-5-3-10(4-6-11)8-15-9-12-2-1-7-16(12)13(17)18/h3-6,12,15H,1-2,7-9H2,(H,17,18).
What are the key properties of 2-[[(4-bromophenyl)methylamino]methyl]pyrrolidine-1-carboxylic acid?
2-[[(4-bromophenyl)methylamino]methyl]pyrrolidine-1-carboxylic acid has a molecular weight of 313.19 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-bromophenyl)methylamino]methyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 172788960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).