3-(4-bromophenyl)prop-2-enoic acid;1-(pyrrolidin-2-ylmethyl)piperidine

C19H27BrN2O2 — CID 69356502

IUPAC3-(4-bromophenyl)prop-2-enoic acid;1-(pyrrolidin-2-ylmethyl)piperidine
SMILESC1CCN(CC2CCCN2)CC1.O=C(O)C=Cc1ccc(Br)cc1
InChIInChI=1S/C10H20N2.C9H7BrO2/c1-2-7-12(8-3-1)9-10-5-4-6-11-10;10-8-4-1-7(2-5-8)3-6-9(11)12/h10-11H,1-9H2;1-6H,(H,11,12)
InChIKeyPLHROWMFRYQWFM-UHFFFAOYSA-N
MW395.34 g/mol
LogP3.77
Rot. Bonds4

About 3-(4-bromophenyl)prop-2-enoic acid;1-(pyrrolidin-2-ylmethyl)piperidine

3-(4-bromophenyl)prop-2-enoic acid;1-(pyrrolidin-2-ylmethyl)piperidine (PubChem CID 69356502) has the molecular formula C19H27BrN2O2 and a molecular weight of 395.34 g/mol. Its IUPAC name is 3-(4-bromophenyl)prop-2-enoic acid;1-(pyrrolidin-2-ylmethyl)piperidine.

Molecular Properties

Compound Name3-(4-bromophenyl)prop-2-enoic acid;1-(pyrrolidin-2-ylmethyl)piperidine
PubChem CID69356502
Molecular FormulaC19H27BrN2O2
Molecular Weight395.34 g/mol
Exact Mass394.13
IUPAC Name3-(4-bromophenyl)prop-2-enoic acid;1-(pyrrolidin-2-ylmethyl)piperidine
SMILESC1CCN(CC2CCCN2)CC1.O=C(O)C=Cc1ccc(Br)cc1
InChIInChI=1S/C10H20N2.C9H7BrO2/c1-2-7-12(8-3-1)9-10-5-4-6-11-10;10-8-4-1-7(2-5-8)3-6-9(11)12/h10-11H,1-9H2;1-6H,(H,11,12)
InChIKeyPLHROWMFRYQWFM-UHFFFAOYSA-N
XLogP3.77
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.34
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)prop-2-enoic acid;1-(pyrrolidin-2-ylmethyl)piperidine?
The IUPAC name of 3-(4-bromophenyl)prop-2-enoic acid;1-(pyrrolidin-2-ylmethyl)piperidine (CID 69356502) is 3-(4-bromophenyl)prop-2-enoic acid;1-(pyrrolidin-2-ylmethyl)piperidine.
What is the SMILES notation for 3-(4-bromophenyl)prop-2-enoic acid;1-(pyrrolidin-2-ylmethyl)piperidine?
The canonical SMILES for 3-(4-bromophenyl)prop-2-enoic acid;1-(pyrrolidin-2-ylmethyl)piperidine is C1CCN(CC2CCCN2)CC1.O=C(O)C=Cc1ccc(Br)cc1.
What is the InChIKey of 3-(4-bromophenyl)prop-2-enoic acid;1-(pyrrolidin-2-ylmethyl)piperidine?
The InChIKey is PLHROWMFRYQWFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2.C9H7BrO2/c1-2-7-12(8-3-1)9-10-5-4-6-11-10;10-8-4-1-7(2-5-8)3-6-9(11)12/h10-11H,1-9H2;1-6H,(H,11,12).
What are the key properties of 3-(4-bromophenyl)prop-2-enoic acid;1-(pyrrolidin-2-ylmethyl)piperidine?
3-(4-bromophenyl)prop-2-enoic acid;1-(pyrrolidin-2-ylmethyl)piperidine has a molecular weight of 395.34 g/mol, XLogP of 3.77, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)prop-2-enoic acid;1-(pyrrolidin-2-ylmethyl)piperidine is sourced from PubChem (CID 69356502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).