1-[2-(3-bromophenoxy)ethyl]pyrrolidine-3-carboxamide

C13H17BrN2O2 — CID 103617459

IUPAC1-[2-(3-bromophenoxy)ethyl]pyrrolidine-3-carboxamide
SMILESNC(=O)C1CCN(CCOc2cccc(Br)c2)C1
InChIInChI=1S/C13H17BrN2O2/c14-11-2-1-3-12(8-11)18-7-6-16-5-4-10(9-16)13(15)17/h1-3,8,10H,4-7,9H2,(H2,15,17)
InChIKeyPOUVFRYVJWSBHD-UHFFFAOYSA-N
MW313.19 g/mol
LogP1.64
Rot. Bonds5

About 1-[2-(3-bromophenoxy)ethyl]pyrrolidine-3-carboxamide

1-[2-(3-bromophenoxy)ethyl]pyrrolidine-3-carboxamide (PubChem CID 103617459) has the molecular formula C13H17BrN2O2 and a molecular weight of 313.19 g/mol. Its IUPAC name is 1-[2-(3-bromophenoxy)ethyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-[2-(3-bromophenoxy)ethyl]pyrrolidine-3-carboxamide
PubChem CID103617459
Molecular FormulaC13H17BrN2O2
Molecular Weight313.19 g/mol
Exact Mass312.05
IUPAC Name1-[2-(3-bromophenoxy)ethyl]pyrrolidine-3-carboxamide
SMILESNC(=O)C1CCN(CCOc2cccc(Br)c2)C1
InChIInChI=1S/C13H17BrN2O2/c14-11-2-1-3-12(8-11)18-7-6-16-5-4-10(9-16)13(15)17/h1-3,8,10H,4-7,9H2,(H2,15,17)
InChIKeyPOUVFRYVJWSBHD-UHFFFAOYSA-N
XLogP1.64
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(3-bromophenoxy)ethyl]piperidine-4-carboxamide
CID 9442914
1-[2-(3-bromophenoxy)ethyl]piperidine-3-carboxylic acid
CID 43440742
1-[2-(3-bromophenoxy)ethyl]-3-pyrrolidin-1-ylpyrrolidine
CID 62959239
1-[2-(3-bromophenoxy)ethyl]piperidine;oxalic acid
CID 2924023
2-[2-(3-bromophenoxy)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 113336045
4-(1-bromoethyl)-1-[2-(3-bromophenoxy)ethyl]piperidine
CID 106838322
[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 2-(3-bromophenoxy)acetate
CID 9018061
1-[2-(3-bromophenoxy)ethyl]azepane-2-carboxylic acid
CID 64561789
1-[4-(3-bromophenoxy)butyl]piperidine
CID 2297384
(2S)-1-[2-(3-bromophenoxy)ethyl]pyrrolidine-2-carboxylic acid
CID 93049033
1-[3-(3-bromophenoxy)propanoyl]piperidine-4-carboxylic acid
CID 43238981
[1-[2-(3-bromophenoxy)ethyl]piperidin-4-yl] 3-methoxybutanoate
CID 102562742

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromophenoxy)ethyl]pyrrolidine-3-carboxamide?
The IUPAC name of 1-[2-(3-bromophenoxy)ethyl]pyrrolidine-3-carboxamide (CID 103617459) is 1-[2-(3-bromophenoxy)ethyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-[2-(3-bromophenoxy)ethyl]pyrrolidine-3-carboxamide?
The canonical SMILES for 1-[2-(3-bromophenoxy)ethyl]pyrrolidine-3-carboxamide is NC(=O)C1CCN(CCOc2cccc(Br)c2)C1.
What is the InChIKey of 1-[2-(3-bromophenoxy)ethyl]pyrrolidine-3-carboxamide?
The InChIKey is POUVFRYVJWSBHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2/c14-11-2-1-3-12(8-11)18-7-6-16-5-4-10(9-16)13(15)17/h1-3,8,10H,4-7,9H2,(H2,15,17).
What are the key properties of 1-[2-(3-bromophenoxy)ethyl]pyrrolidine-3-carboxamide?
1-[2-(3-bromophenoxy)ethyl]pyrrolidine-3-carboxamide has a molecular weight of 313.19 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-bromophenoxy)ethyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 103617459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).