1-[2-(4-bromophenoxy)propylcarbamoyl]pyrrolidine-3-carboxylic acid

C15H19BrN2O4 — CID 122004339

IUPAC1-[2-(4-bromophenoxy)propylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESCC(CNC(=O)N1CCC(C(=O)O)C1)Oc1ccc(Br)cc1
InChIInChI=1S/C15H19BrN2O4/c1-10(22-13-4-2-12(16)3-5-13)8-17-15(21)18-7-6-11(9-18)14(19)20/h2-5,10-11H,6-9H2,1H3,(H,17,21)(H,19,20)
InChIKeyTYVPUELTYUYWNB-UHFFFAOYSA-N
MW371.23 g/mol
LogP2.33
Rot. Bonds5

About 1-[2-(4-bromophenoxy)propylcarbamoyl]pyrrolidine-3-carboxylic acid

1-[2-(4-bromophenoxy)propylcarbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 122004339) has the molecular formula C15H19BrN2O4 and a molecular weight of 371.23 g/mol. Its IUPAC name is 1-[2-(4-bromophenoxy)propylcarbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-bromophenoxy)propylcarbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID122004339
Molecular FormulaC15H19BrN2O4
Molecular Weight371.23 g/mol
Exact Mass370.05
IUPAC Name1-[2-(4-bromophenoxy)propylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESCC(CNC(=O)N1CCC(C(=O)O)C1)Oc1ccc(Br)cc1
InChIInChI=1S/C15H19BrN2O4/c1-10(22-13-4-2-12(16)3-5-13)8-17-15(21)18-7-6-11(9-18)14(19)20/h2-5,10-11H,6-9H2,1H3,(H,17,21)(H,19,20)
InChIKeyTYVPUELTYUYWNB-UHFFFAOYSA-N
XLogP2.33
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.23
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-phenoxypropylcarbamoyl)piperidine-4-carboxylic acid
CID 122002152
1-(2-phenoxypropylcarbamoyl)piperidine-3-carboxylic acid
CID 122002158
1-(2-methoxypropylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 102699573
1-[2-(3-methoxyphenoxy)propylcarbamoyl]piperidine-4-carboxylic acid
CID 122004010
1-(2-methylpropylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 63031885
1-[2-(4-fluorophenoxy)propylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122122962
1-[[(1S)-1-(4-bromophenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122011943
N-[2-(4-chlorophenoxy)propyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111509002
1-(2-phenylsulfanylpropylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 122004198
1-[2-(4-methoxyphenoxy)propanoyl]pyrrolidine-3-carboxylic acid
CID 63032662
(3R)-1-(2-methylpropylcarbamoyl)piperidine-3-carboxylic acid
CID 28511990
1-[[2-(2-methylpropylamino)-2-oxoethyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 113405670

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromophenoxy)propylcarbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(4-bromophenoxy)propylcarbamoyl]pyrrolidine-3-carboxylic acid (CID 122004339) is 1-[2-(4-bromophenoxy)propylcarbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(4-bromophenoxy)propylcarbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(4-bromophenoxy)propylcarbamoyl]pyrrolidine-3-carboxylic acid is CC(CNC(=O)N1CCC(C(=O)O)C1)Oc1ccc(Br)cc1.
What is the InChIKey of 1-[2-(4-bromophenoxy)propylcarbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is TYVPUELTYUYWNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O4/c1-10(22-13-4-2-12(16)3-5-13)8-17-15(21)18-7-6-11(9-18)14(19)20/h2-5,10-11H,6-9H2,1H3,(H,17,21)(H,19,20).
What are the key properties of 1-[2-(4-bromophenoxy)propylcarbamoyl]pyrrolidine-3-carboxylic acid?
1-[2-(4-bromophenoxy)propylcarbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 371.23 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromophenoxy)propylcarbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122004339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).