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

C16H18BrNO3 — CID 79835770

IUPACmethyl (2R)-1-[(E)-3-(2-bromophenyl)prop-2-enoyl]piperidine-2-carboxylate
SMILESCOC(=O)[C@H]1CCCCN1C(=O)/C=C/c1ccccc1Br
InChIInChI=1S/C16H18BrNO3/c1-21-16(20)14-8-4-5-11-18(14)15(19)10-9-12-6-2-3-7-13(12)17/h2-3,6-7,9-10,14H,4-5,8,11H2,1H3/b10-9+/t14-/m1/s1
InChIKeyCTCJMKWSUUIFCA-ATWMFIQVSA-N
MW352.23 g/mol
LogP3.02
Rot. Bonds3

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

methyl (2R)-1-[(E)-3-(2-bromophenyl)prop-2-enoyl]piperidine-2-carboxylate (PubChem CID 79835770) has the molecular formula C16H18BrNO3 and a molecular weight of 352.23 g/mol. Its IUPAC name is methyl (2R)-1-[(E)-3-(2-bromophenyl)prop-2-enoyl]piperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-1-[(E)-3-(2-bromophenyl)prop-2-enoyl]piperidine-2-carboxylate
PubChem CID79835770
Molecular FormulaC16H18BrNO3
Molecular Weight352.23 g/mol
Exact Mass351.05
IUPAC Namemethyl (2R)-1-[(E)-3-(2-bromophenyl)prop-2-enoyl]piperidine-2-carboxylate
SMILESCOC(=O)[C@H]1CCCCN1C(=O)/C=C/c1ccccc1Br
InChIInChI=1S/C16H18BrNO3/c1-21-16(20)14-8-4-5-11-18(14)15(19)10-9-12-6-2-3-7-13(12)17/h2-3,6-7,9-10,14H,4-5,8,11H2,1H3/b10-9+/t14-/m1/s1
InChIKeyCTCJMKWSUUIFCA-ATWMFIQVSA-N
XLogP3.02
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 ≤ 53.02
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

1-[(E)-3-(2-bromophenyl)prop-2-enoyl]piperidine-2-carboxylic acid
CID 43239931
methyl 1-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]pyrrolidine-2-carboxylate
CID 43410239
methyl 1-[(E)-3-(4-aminophenyl)prop-2-enoyl]piperidine-2-carboxylate
CID 115343233
methyl 1-[(E)-3-(3-bromophenyl)prop-2-enoyl]pyrrolidine-2-carboxylate
CID 43410247
methyl (2R)-1-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]piperidine-2-carboxylate
CID 79833672
methyl (2S)-1-[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]piperidine-2-carboxylate
CID 94814678
2-[1-[(E)-3-(2-bromophenyl)prop-2-enoyl]piperidin-2-yl]acetic acid
CID 61009679
(E)-3-(2-bromophenyl)-1-[2-(2-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one
CID 60743174
1-[3-(2-fluorophenyl)prop-2-enoyl]-N-methylpiperidine-2-carboxamide
CID 71897283
methyl 1-[(E)-3-(3-fluorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylate
CID 43410235
methyl (2R)-1-(3-bromobenzoyl)piperidine-2-carboxylate
CID 79833087
ethyl 1-(3-naphthalen-1-ylprop-2-enoyl)pyrrolidine-2-carboxylate
CID 3943281

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-1-[(E)-3-(2-bromophenyl)prop-2-enoyl]piperidine-2-carboxylate?
The IUPAC name of methyl (2R)-1-[(E)-3-(2-bromophenyl)prop-2-enoyl]piperidine-2-carboxylate (CID 79835770) is methyl (2R)-1-[(E)-3-(2-bromophenyl)prop-2-enoyl]piperidine-2-carboxylate.
What is the SMILES notation for methyl (2R)-1-[(E)-3-(2-bromophenyl)prop-2-enoyl]piperidine-2-carboxylate?
The canonical SMILES for methyl (2R)-1-[(E)-3-(2-bromophenyl)prop-2-enoyl]piperidine-2-carboxylate is COC(=O)[C@H]1CCCCN1C(=O)/C=C/c1ccccc1Br.
What is the InChIKey of methyl (2R)-1-[(E)-3-(2-bromophenyl)prop-2-enoyl]piperidine-2-carboxylate?
The InChIKey is CTCJMKWSUUIFCA-ATWMFIQVSA-N. The full InChI is InChI=1S/C16H18BrNO3/c1-21-16(20)14-8-4-5-11-18(14)15(19)10-9-12-6-2-3-7-13(12)17/h2-3,6-7,9-10,14H,4-5,8,11H2,1H3/b10-9+/t14-/m1/s1.
What are the key properties of methyl (2R)-1-[(E)-3-(2-bromophenyl)prop-2-enoyl]piperidine-2-carboxylate?
methyl (2R)-1-[(E)-3-(2-bromophenyl)prop-2-enoyl]piperidine-2-carboxylate has a molecular weight of 352.23 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-1-[(E)-3-(2-bromophenyl)prop-2-enoyl]piperidine-2-carboxylate is sourced from PubChem (CID 79835770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).