4-[(3-bromophenyl)methoxy]pyrrolidine-1,2-dicarboxylic acid

C13H14BrNO5 — CID 154928693

IUPAC4-[(3-bromophenyl)methoxy]pyrrolidine-1,2-dicarboxylic acid
SMILESO=C(O)C1CC(OCc2cccc(Br)c2)CN1C(=O)O
InChIInChI=1S/C13H14BrNO5/c14-9-3-1-2-8(4-9)7-20-10-5-11(12(16)17)15(6-10)13(18)19/h1-4,10-11H,5-7H2,(H,16,17)(H,18,19)
InChIKeyRPVLPDWDWCWCPY-UHFFFAOYSA-N
MW344.16 g/mol
LogP2.17
Rot. Bonds4

About 4-[(3-bromophenyl)methoxy]pyrrolidine-1,2-dicarboxylic acid

4-[(3-bromophenyl)methoxy]pyrrolidine-1,2-dicarboxylic acid (PubChem CID 154928693) has the molecular formula C13H14BrNO5 and a molecular weight of 344.16 g/mol. Its IUPAC name is 4-[(3-bromophenyl)methoxy]pyrrolidine-1,2-dicarboxylic acid.

Molecular Properties

Compound Name4-[(3-bromophenyl)methoxy]pyrrolidine-1,2-dicarboxylic acid
PubChem CID154928693
Molecular FormulaC13H14BrNO5
Molecular Weight344.16 g/mol
Exact Mass343.01
IUPAC Name4-[(3-bromophenyl)methoxy]pyrrolidine-1,2-dicarboxylic acid
SMILESO=C(O)C1CC(OCc2cccc(Br)c2)CN1C(=O)O
InChIInChI=1S/C13H14BrNO5/c14-9-3-1-2-8(4-9)7-20-10-5-11(12(16)17)15(6-10)13(18)19/h1-4,10-11H,5-7H2,(H,16,17)(H,18,19)
InChIKeyRPVLPDWDWCWCPY-UHFFFAOYSA-N
XLogP2.17
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.16
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-methyl-4-phenylmethoxypyrrolidine-2-carboxylic acid
CID 20692683
(2R,4S)-2-(methoxymethoxycarbonyl)-4-phenylmethoxypyrrolidine-1-carboxylic acid
CID 174236608
4-(quinolin-8-ylmethoxy)pyrrolidine-1,2-dicarboxylic acid
CID 148566227
1-[(4S)-4-amino-4-carboxybutanoyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid
CID 118243652
(2S,4R)-2-formyl-4-phenylmethoxypyrrolidine-1-carboxylic acid
CID 90217678
3-[(3-bromophenyl)methoxy]cyclobutan-1-one
CID 82826300
(2S,4S)-1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid
CID 141020233
(2S,4R)-4-prop-2-ynoxypyrrolidine-1,2-dicarboxylic acid
CID 118383825
1-[(3-bromophenyl)carbamoyl]-4-methoxypyrrolidine-2-carboxylic acid
CID 61190492
1-[3-(3-bromophenyl)propanoyl]-4-methylpiperidine-2-carboxylic acid
CID 114421829
4-(2-fluoroethoxy)pyrrolidine-1,2-dicarboxylic acid
CID 139666877
(2S,4R)-4-(3-bromo-4-phenylmethoxyquinolin-2-yl)oxypyrrolidine-1,2-dicarboxylic acid
CID 146191345

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromophenyl)methoxy]pyrrolidine-1,2-dicarboxylic acid?
The IUPAC name of 4-[(3-bromophenyl)methoxy]pyrrolidine-1,2-dicarboxylic acid (CID 154928693) is 4-[(3-bromophenyl)methoxy]pyrrolidine-1,2-dicarboxylic acid.
What is the SMILES notation for 4-[(3-bromophenyl)methoxy]pyrrolidine-1,2-dicarboxylic acid?
The canonical SMILES for 4-[(3-bromophenyl)methoxy]pyrrolidine-1,2-dicarboxylic acid is O=C(O)C1CC(OCc2cccc(Br)c2)CN1C(=O)O.
What is the InChIKey of 4-[(3-bromophenyl)methoxy]pyrrolidine-1,2-dicarboxylic acid?
The InChIKey is RPVLPDWDWCWCPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO5/c14-9-3-1-2-8(4-9)7-20-10-5-11(12(16)17)15(6-10)13(18)19/h1-4,10-11H,5-7H2,(H,16,17)(H,18,19).
What are the key properties of 4-[(3-bromophenyl)methoxy]pyrrolidine-1,2-dicarboxylic acid?
4-[(3-bromophenyl)methoxy]pyrrolidine-1,2-dicarboxylic acid has a molecular weight of 344.16 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromophenyl)methoxy]pyrrolidine-1,2-dicarboxylic acid is sourced from PubChem (CID 154928693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).