2-[1-[3-(4-bromophenyl)prop-2-enylcarbamoyl]piperidin-3-yl]acetic acid

C17H21BrN2O3 — CID 154744122

IUPAC2-[1-[3-(4-bromophenyl)prop-2-enylcarbamoyl]piperidin-3-yl]acetic acid
SMILESO=C(O)CC1CCCN(C(=O)NCC=Cc2ccc(Br)cc2)C1
InChIInChI=1S/C17H21BrN2O3/c18-15-7-5-13(6-8-15)3-1-9-19-17(23)20-10-2-4-14(12-20)11-16(21)22/h1,3,5-8,14H,2,4,9-12H2,(H,19,23)(H,21,22)
InChIKeyLONJKDDQATTXRT-UHFFFAOYSA-N
MW381.27 g/mol
LogP3.36
Rot. Bonds5

About 2-[1-[3-(4-bromophenyl)prop-2-enylcarbamoyl]piperidin-3-yl]acetic acid

2-[1-[3-(4-bromophenyl)prop-2-enylcarbamoyl]piperidin-3-yl]acetic acid (PubChem CID 154744122) has the molecular formula C17H21BrN2O3 and a molecular weight of 381.27 g/mol. Its IUPAC name is 2-[1-[3-(4-bromophenyl)prop-2-enylcarbamoyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[3-(4-bromophenyl)prop-2-enylcarbamoyl]piperidin-3-yl]acetic acid
PubChem CID154744122
Molecular FormulaC17H21BrN2O3
Molecular Weight381.27 g/mol
Exact Mass380.07
IUPAC Name2-[1-[3-(4-bromophenyl)prop-2-enylcarbamoyl]piperidin-3-yl]acetic acid
SMILESO=C(O)CC1CCCN(C(=O)NCC=Cc2ccc(Br)cc2)C1
InChIInChI=1S/C17H21BrN2O3/c18-15-7-5-13(6-8-15)3-1-9-19-17(23)20-10-2-4-14(12-20)11-16(21)22/h1,3,5-8,14H,2,4,9-12H2,(H,19,23)(H,21,22)
InChIKeyLONJKDDQATTXRT-UHFFFAOYSA-N
XLogP3.36
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.27
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-[2-(4-bromophenyl)sulfanylacetyl]piperidin-3-yl]acetic acid
CID 62690236
2-[1-[(4-bromo-2-chlorophenyl)carbamoyl]piperidin-3-yl]acetic acid
CID 62691337
N-(4-bromophenyl)-2-(1-methylpiperidin-3-yl)acetamide
CID 110859696
2-[1-(3-phenylprop-2-enyl)piperidin-3-yl]acetic acid
CID 76954218
2-[1-[(4-methylcyclohexyl)methylcarbamoyl]piperidin-3-yl]acetic acid
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2-[1-[[2-(dimethylamino)-2-methylpropyl]carbamoyl]piperidin-3-yl]acetic acid
CID 62677015
2-[1-(2,2,3,3-tetrafluoropropylcarbamoyl)piperidin-3-yl]acetic acid
CID 106295133
2-[1-[(2-fluorophenyl)methylcarbamoyl]piperidin-3-yl]acetic acid
CID 62689801
2-[1-[(4-ethylphenyl)carbamoyl]piperidin-3-yl]acetic acid
CID 62689955
2-[1-[2-[cyclopropyl(methyl)amino]ethylcarbamoyl]piperidin-3-yl]acetic acid
CID 62978191
2-[1-(pyridin-2-ylmethylcarbamoyl)piperidin-3-yl]acetic acid
CID 62689961
N-[(E)-2-(4-bromophenyl)ethenyl]-3-methylpiperidine-1-carboxamide
CID 108908820

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(4-bromophenyl)prop-2-enylcarbamoyl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[1-[3-(4-bromophenyl)prop-2-enylcarbamoyl]piperidin-3-yl]acetic acid (CID 154744122) is 2-[1-[3-(4-bromophenyl)prop-2-enylcarbamoyl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[3-(4-bromophenyl)prop-2-enylcarbamoyl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[3-(4-bromophenyl)prop-2-enylcarbamoyl]piperidin-3-yl]acetic acid is O=C(O)CC1CCCN(C(=O)NCC=Cc2ccc(Br)cc2)C1.
What is the InChIKey of 2-[1-[3-(4-bromophenyl)prop-2-enylcarbamoyl]piperidin-3-yl]acetic acid?
The InChIKey is LONJKDDQATTXRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O3/c18-15-7-5-13(6-8-15)3-1-9-19-17(23)20-10-2-4-14(12-20)11-16(21)22/h1,3,5-8,14H,2,4,9-12H2,(H,19,23)(H,21,22).
What are the key properties of 2-[1-[3-(4-bromophenyl)prop-2-enylcarbamoyl]piperidin-3-yl]acetic acid?
2-[1-[3-(4-bromophenyl)prop-2-enylcarbamoyl]piperidin-3-yl]acetic acid has a molecular weight of 381.27 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(4-bromophenyl)prop-2-enylcarbamoyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 154744122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).