1-[(3-bromofuran-2-yl)methyl]-2-ethylpyrrolidine-2-carboxylic acid

C12H16BrNO3 — CID 106889586

IUPAC1-[(3-bromofuran-2-yl)methyl]-2-ethylpyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1Cc1occc1Br
InChIInChI=1S/C12H16BrNO3/c1-2-12(11(15)16)5-3-6-14(12)8-10-9(13)4-7-17-10/h4,7H,2-3,5-6,8H2,1H3,(H,15,16)
InChIKeyDQOXWBUZSNRTIL-UHFFFAOYSA-N
MW302.17 g/mol
LogP2.87
Rot. Bonds4

About 1-[(3-bromofuran-2-yl)methyl]-2-ethylpyrrolidine-2-carboxylic acid

1-[(3-bromofuran-2-yl)methyl]-2-ethylpyrrolidine-2-carboxylic acid (PubChem CID 106889586) has the molecular formula C12H16BrNO3 and a molecular weight of 302.17 g/mol. Its IUPAC name is 1-[(3-bromofuran-2-yl)methyl]-2-ethylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3-bromofuran-2-yl)methyl]-2-ethylpyrrolidine-2-carboxylic acid
PubChem CID106889586
Molecular FormulaC12H16BrNO3
Molecular Weight302.17 g/mol
Exact Mass301.03
IUPAC Name1-[(3-bromofuran-2-yl)methyl]-2-ethylpyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1Cc1occc1Br
InChIInChI=1S/C12H16BrNO3/c1-2-12(11(15)16)5-3-6-14(12)8-10-9(13)4-7-17-10/h4,7H,2-3,5-6,8H2,1H3,(H,15,16)
InChIKeyDQOXWBUZSNRTIL-UHFFFAOYSA-N
XLogP2.87
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromofuran-2-yl)methyl]-2-ethylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(3-bromofuran-2-yl)methyl]-2-ethylpyrrolidine-2-carboxylic acid (CID 106889586) is 1-[(3-bromofuran-2-yl)methyl]-2-ethylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(3-bromofuran-2-yl)methyl]-2-ethylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(3-bromofuran-2-yl)methyl]-2-ethylpyrrolidine-2-carboxylic acid is CCC1(C(=O)O)CCCN1Cc1occc1Br.
What is the InChIKey of 1-[(3-bromofuran-2-yl)methyl]-2-ethylpyrrolidine-2-carboxylic acid?
The InChIKey is DQOXWBUZSNRTIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3/c1-2-12(11(15)16)5-3-6-14(12)8-10-9(13)4-7-17-10/h4,7H,2-3,5-6,8H2,1H3,(H,15,16).
What are the key properties of 1-[(3-bromofuran-2-yl)methyl]-2-ethylpyrrolidine-2-carboxylic acid?
1-[(3-bromofuran-2-yl)methyl]-2-ethylpyrrolidine-2-carboxylic acid has a molecular weight of 302.17 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromofuran-2-yl)methyl]-2-ethylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 106889586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).