3-[4-bromo-2-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]prop-2-enoic acid

C15H18BrNO3 — CID 77048336

IUPAC3-[4-bromo-2-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]prop-2-enoic acid
SMILESCOCC1CCN(c2cc(Br)ccc2C=CC(=O)O)C1
InChIInChI=1S/C15H18BrNO3/c1-20-10-11-6-7-17(9-11)14-8-13(16)4-2-12(14)3-5-15(18)19/h2-5,8,11H,6-7,9-10H2,1H3,(H,18,19)
InChIKeyPPIPGAPSATVTJR-UHFFFAOYSA-N
MW340.22 g/mol
LogP3.02
Rot. Bonds5

About 3-[4-bromo-2-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]prop-2-enoic acid

3-[4-bromo-2-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]prop-2-enoic acid (PubChem CID 77048336) has the molecular formula C15H18BrNO3 and a molecular weight of 340.22 g/mol. Its IUPAC name is 3-[4-bromo-2-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-bromo-2-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]prop-2-enoic acid
PubChem CID77048336
Molecular FormulaC15H18BrNO3
Molecular Weight340.22 g/mol
Exact Mass339.05
IUPAC Name3-[4-bromo-2-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]prop-2-enoic acid
SMILESCOCC1CCN(c2cc(Br)ccc2C=CC(=O)O)C1
InChIInChI=1S/C15H18BrNO3/c1-20-10-11-6-7-17(9-11)14-8-13(16)4-2-12(14)3-5-15(18)19/h2-5,8,11H,6-7,9-10H2,1H3,(H,18,19)
InChIKeyPPIPGAPSATVTJR-UHFFFAOYSA-N
XLogP3.02
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-[4-(methoxymethyl)piperidin-1-yl]-2-methylphenyl]prop-2-enoic acid
CID 76997447
N-[[4-bromo-2-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]methyl]cyclopropanamine
CID 64597589
ethyl 2-[1-(4-bromo-2-formylphenyl)pyrrolidin-3-yl]acetate
CID 23091112
3-[4-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-3-pyridinyl]prop-2-enoic acid
CID 77135116
2-[3-(methoxymethyl)pyrrolidin-1-yl]benzaldehyde
CID 64597755
3-[4-[3-(methoxymethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enoic acid
CID 77048470
(E)-3-[4-bromo-2-(2,2-dimethylpyrrolidin-1-yl)phenyl]prop-2-enoic acid
CID 55162126
4-amino-2-[3-(methoxymethyl)pyrrolidin-1-yl]benzoic acid
CID 64598678
(E)-3-[6-[4-(methoxymethyl)piperidin-1-yl]-3-pyridinyl]prop-2-enoic acid
CID 80632883
N-[[4-bromo-2-[4-(methoxymethyl)piperidin-1-yl]phenyl]methyl]ethanamine
CID 63972340
2-[3-(methoxymethyl)pyrrolidin-1-yl]-4-nitrobenzoic acid
CID 64596923
4-bromo-2-[3-(hydroxymethyl)piperidin-1-yl]benzaldehyde
CID 43590395

Frequently Asked Questions

What is the IUPAC name of 3-[4-bromo-2-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-bromo-2-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]prop-2-enoic acid (CID 77048336) is 3-[4-bromo-2-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-bromo-2-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-bromo-2-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]prop-2-enoic acid is COCC1CCN(c2cc(Br)ccc2C=CC(=O)O)C1.
What is the InChIKey of 3-[4-bromo-2-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]prop-2-enoic acid?
The InChIKey is PPIPGAPSATVTJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO3/c1-20-10-11-6-7-17(9-11)14-8-13(16)4-2-12(14)3-5-15(18)19/h2-5,8,11H,6-7,9-10H2,1H3,(H,18,19).
What are the key properties of 3-[4-bromo-2-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]prop-2-enoic acid?
3-[4-bromo-2-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]prop-2-enoic acid has a molecular weight of 340.22 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-bromo-2-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 77048336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).