3-[1-[1-(3-bromophenyl)-2-oxopyrrolidin-3-yl]piperidin-3-yl]propanoic acid

C18H23BrN2O3 — CID 122100984

IUPAC3-[1-[1-(3-bromophenyl)-2-oxopyrrolidin-3-yl]piperidin-3-yl]propanoic acid
SMILESO=C(O)CCC1CCCN(C2CCN(c3cccc(Br)c3)C2=O)C1
InChIInChI=1S/C18H23BrN2O3/c19-14-4-1-5-15(11-14)21-10-8-16(18(21)24)20-9-2-3-13(12-20)6-7-17(22)23/h1,4-5,11,13,16H,2-3,6-10,12H2,(H,22,23)
InChIKeyBPSLBTBADOICJN-UHFFFAOYSA-N
MW395.30 g/mol
LogP3.13
Rot. Bonds5

About 3-[1-[1-(3-bromophenyl)-2-oxopyrrolidin-3-yl]piperidin-3-yl]propanoic acid

3-[1-[1-(3-bromophenyl)-2-oxopyrrolidin-3-yl]piperidin-3-yl]propanoic acid (PubChem CID 122100984) has the molecular formula C18H23BrN2O3 and a molecular weight of 395.30 g/mol. Its IUPAC name is 3-[1-[1-(3-bromophenyl)-2-oxopyrrolidin-3-yl]piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[1-(3-bromophenyl)-2-oxopyrrolidin-3-yl]piperidin-3-yl]propanoic acid
PubChem CID122100984
Molecular FormulaC18H23BrN2O3
Molecular Weight395.30 g/mol
Exact Mass394.09
IUPAC Name3-[1-[1-(3-bromophenyl)-2-oxopyrrolidin-3-yl]piperidin-3-yl]propanoic acid
SMILESO=C(O)CCC1CCCN(C2CCN(c3cccc(Br)c3)C2=O)C1
InChIInChI=1S/C18H23BrN2O3/c19-14-4-1-5-15(11-14)21-10-8-16(18(21)24)20-9-2-3-13(12-20)6-7-17(22)23/h1,4-5,11,13,16H,2-3,6-10,12H2,(H,22,23)
InChIKeyBPSLBTBADOICJN-UHFFFAOYSA-N
XLogP3.13
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.30
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-1-[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid
CID 119372061
2-[[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]acetic acid
CID 119346670
2-[4-(3-bromophenyl)-3-oxo-1,4-diazepan-2-yl]acetic acid
CID 84607566
ethyl 1-(3-bromophenyl)-2-oxopiperidine-3-carboxylate
CID 167483271
3-[1-(6-bromonaphthalene-2-carbonyl)piperidin-3-yl]propanoic acid
CID 120689631
3-[(3S)-1-(4-bromo-2-methoxybenzoyl)piperidin-3-yl]propanoic acid
CID 124684718
(3S)-3-[(3R)-3-(aminomethyl)pyrrolidine-1-carbonyl]-1-(3-bromophenyl)pyrrolidin-2-one
CID 124611408
3-(1-cyclooctylpiperidin-3-yl)propanoic acid
CID 65071973
3-[1-[(3-bromophenyl)methyl]piperidin-4-yl]propanoic acid
CID 62217880
3-[(3S)-1-[(3S)-1-(4-methylphenyl)-2-oxopyrrolidine-3-carbonyl]piperidin-3-yl]propanoic acid
CID 124694731
3-(1-phenylpyrrolidin-2-yl)propanoic acid
CID 117028652
1-(3-bromophenyl)-N-(4-ethylphenyl)-2-oxopyrrolidine-3-carboxamide
CID 55826690

Frequently Asked Questions

What is the IUPAC name of 3-[1-[1-(3-bromophenyl)-2-oxopyrrolidin-3-yl]piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[1-[1-(3-bromophenyl)-2-oxopyrrolidin-3-yl]piperidin-3-yl]propanoic acid (CID 122100984) is 3-[1-[1-(3-bromophenyl)-2-oxopyrrolidin-3-yl]piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-[1-(3-bromophenyl)-2-oxopyrrolidin-3-yl]piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[1-[1-(3-bromophenyl)-2-oxopyrrolidin-3-yl]piperidin-3-yl]propanoic acid is O=C(O)CCC1CCCN(C2CCN(c3cccc(Br)c3)C2=O)C1.
What is the InChIKey of 3-[1-[1-(3-bromophenyl)-2-oxopyrrolidin-3-yl]piperidin-3-yl]propanoic acid?
The InChIKey is BPSLBTBADOICJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN2O3/c19-14-4-1-5-15(11-14)21-10-8-16(18(21)24)20-9-2-3-13(12-20)6-7-17(22)23/h1,4-5,11,13,16H,2-3,6-10,12H2,(H,22,23).
What are the key properties of 3-[1-[1-(3-bromophenyl)-2-oxopyrrolidin-3-yl]piperidin-3-yl]propanoic acid?
3-[1-[1-(3-bromophenyl)-2-oxopyrrolidin-3-yl]piperidin-3-yl]propanoic acid has a molecular weight of 395.30 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[1-(3-bromophenyl)-2-oxopyrrolidin-3-yl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 122100984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).