methyl (3S)-1-[(E)-3-(3-bromophenyl)prop-2-enoyl]piperidine-3-carboxylate

C16H18BrNO3 — CID 78919406

IUPACmethyl (3S)-1-[(E)-3-(3-bromophenyl)prop-2-enoyl]piperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCCN(C(=O)/C=C/c2cccc(Br)c2)C1
InChIInChI=1S/C16H18BrNO3/c1-21-16(20)13-5-3-9-18(11-13)15(19)8-7-12-4-2-6-14(17)10-12/h2,4,6-8,10,13H,3,5,9,11H2,1H3/b8-7+/t13-/m0/s1
InChIKeyBYZRPOGOXKNIRG-GWJCSSMESA-N
MW352.23 g/mol
LogP2.87
Rot. Bonds3

About methyl (3S)-1-[(E)-3-(3-bromophenyl)prop-2-enoyl]piperidine-3-carboxylate

methyl (3S)-1-[(E)-3-(3-bromophenyl)prop-2-enoyl]piperidine-3-carboxylate (PubChem CID 78919406) has the molecular formula C16H18BrNO3 and a molecular weight of 352.23 g/mol. Its IUPAC name is methyl (3S)-1-[(E)-3-(3-bromophenyl)prop-2-enoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-1-[(E)-3-(3-bromophenyl)prop-2-enoyl]piperidine-3-carboxylate
PubChem CID78919406
Molecular FormulaC16H18BrNO3
Molecular Weight352.23 g/mol
Exact Mass351.05
IUPAC Namemethyl (3S)-1-[(E)-3-(3-bromophenyl)prop-2-enoyl]piperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCCN(C(=O)/C=C/c2cccc(Br)c2)C1
InChIInChI=1S/C16H18BrNO3/c1-21-16(20)13-5-3-9-18(11-13)15(19)8-7-12-4-2-6-14(17)10-12/h2,4,6-8,10,13H,3,5,9,11H2,1H3/b8-7+/t13-/m0/s1
InChIKeyBYZRPOGOXKNIRG-GWJCSSMESA-N
XLogP2.87
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (3S)-1-[(E)-3-(3-methylphenyl)prop-2-enoyl]piperidine-3-carboxylate
CID 78919453
(E)-3-(3-bromophenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 2420624
methyl 1-[(E)-3-(3-bromophenyl)prop-2-enoyl]pyrrolidine-2-carboxylate
CID 43410247
methyl 1-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperidine-3-carboxylate
CID 78919115
methyl 1-[3-(3-methylphenyl)prop-2-enoyl]piperidine-4-carboxylate
CID 74873411
(E)-3-(3-aminophenyl)-1-(3-methoxypiperidin-1-yl)prop-2-en-1-one
CID 102957650
3-(3-bromophenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
CID 78583442
(E)-3-(3-bromophenyl)-1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]prop-2-en-1-one
CID 72696376
(E)-1-(3-hydroxypiperidin-1-yl)-3-(3-methylphenyl)prop-2-en-1-one
CID 43415765
methyl 1-[2-(3-fluorophenyl)acetyl]piperidine-3-carboxylate
CID 78919144
methyl 1-[(E)-3-(4-oxochromen-3-yl)prop-2-enoyl]piperidine-3-carboxylate
CID 108731401
1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidine-3-carboxylic acid
CID 24705129

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-1-[(E)-3-(3-bromophenyl)prop-2-enoyl]piperidine-3-carboxylate?
The IUPAC name of methyl (3S)-1-[(E)-3-(3-bromophenyl)prop-2-enoyl]piperidine-3-carboxylate (CID 78919406) is methyl (3S)-1-[(E)-3-(3-bromophenyl)prop-2-enoyl]piperidine-3-carboxylate.
What is the SMILES notation for methyl (3S)-1-[(E)-3-(3-bromophenyl)prop-2-enoyl]piperidine-3-carboxylate?
The canonical SMILES for methyl (3S)-1-[(E)-3-(3-bromophenyl)prop-2-enoyl]piperidine-3-carboxylate is COC(=O)[C@H]1CCCN(C(=O)/C=C/c2cccc(Br)c2)C1.
What is the InChIKey of methyl (3S)-1-[(E)-3-(3-bromophenyl)prop-2-enoyl]piperidine-3-carboxylate?
The InChIKey is BYZRPOGOXKNIRG-GWJCSSMESA-N. The full InChI is InChI=1S/C16H18BrNO3/c1-21-16(20)13-5-3-9-18(11-13)15(19)8-7-12-4-2-6-14(17)10-12/h2,4,6-8,10,13H,3,5,9,11H2,1H3/b8-7+/t13-/m0/s1.
What are the key properties of methyl (3S)-1-[(E)-3-(3-bromophenyl)prop-2-enoyl]piperidine-3-carboxylate?
methyl (3S)-1-[(E)-3-(3-bromophenyl)prop-2-enoyl]piperidine-3-carboxylate has a molecular weight of 352.23 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-1-[(E)-3-(3-bromophenyl)prop-2-enoyl]piperidine-3-carboxylate is sourced from PubChem (CID 78919406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).