1-[2-(3-bromophenyl)cyclopropanecarbonyl]piperidine-4-carboxylic acid

C16H18BrNO3 — CID 119166076

IUPAC1-[2-(3-bromophenyl)cyclopropanecarbonyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)C2CC2c2cccc(Br)c2)CC1
InChIInChI=1S/C16H18BrNO3/c17-12-3-1-2-11(8-12)13-9-14(13)15(19)18-6-4-10(5-7-18)16(20)21/h1-3,8,10,13-14H,4-7,9H2,(H,20,21)
InChIKeyGSPSFIRDDMQGAD-UHFFFAOYSA-N
MW352.23 g/mol
LogP2.88
Rot. Bonds3

About 1-[2-(3-bromophenyl)cyclopropanecarbonyl]piperidine-4-carboxylic acid

1-[2-(3-bromophenyl)cyclopropanecarbonyl]piperidine-4-carboxylic acid (PubChem CID 119166076) has the molecular formula C16H18BrNO3 and a molecular weight of 352.23 g/mol. Its IUPAC name is 1-[2-(3-bromophenyl)cyclopropanecarbonyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3-bromophenyl)cyclopropanecarbonyl]piperidine-4-carboxylic acid
PubChem CID119166076
Molecular FormulaC16H18BrNO3
Molecular Weight352.23 g/mol
Exact Mass351.05
IUPAC Name1-[2-(3-bromophenyl)cyclopropanecarbonyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)C2CC2c2cccc(Br)c2)CC1
InChIInChI=1S/C16H18BrNO3/c17-12-3-1-2-11(8-12)13-9-14(13)15(19)18-6-4-10(5-7-18)16(20)21/h1-3,8,10,13-14H,4-7,9H2,(H,20,21)
InChIKeyGSPSFIRDDMQGAD-UHFFFAOYSA-N
XLogP2.88
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 1-[2-(3-bromophenyl)cyclopropanecarbonyl]piperidine-4-carboxylate
CID 47087641
(3R)-1-[(1S,2S)-2-(3-bromophenyl)cyclopropanecarbonyl]piperidine-3-carboxylic acid
CID 125148642
1-[(1S,2S)-2-(4-bromophenyl)cyclopropanecarbonyl]piperidine-4-carboxylic acid
CID 124702121
1-[2-(4-bromophenyl)cyclopropanecarbonyl]piperidine-4-carboxylic acid
CID 119166718
1-[(1R,2S)-2-(4-bromophenyl)cyclopropanecarbonyl]piperidine-4-carboxylic acid
CID 124702063
1-[(1R,2R)-2-(4-bromophenyl)cyclopropanecarbonyl]piperidine-4-carboxylic acid
CID 124702078
[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[(1R,2R)-2-(3-bromophenyl)cyclopropyl]methanone
CID 124778448
[(1S,2R)-2-(3-bromophenyl)cyclopropyl]-(1,4-thiazepan-4-yl)methanone
CID 95151146
[2-(3-bromophenyl)cyclopropyl]-(1,4-diazepan-1-yl)methanone;hydrochloride
CID 119418098
(3R)-1-[(1R,2S)-2-(4-bromophenyl)cyclopropanecarbonyl]pyrrolidine-3-carboxylic acid
CID 125147595
[(1R,2R)-2-(3-bromophenyl)cyclopropyl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 124779684
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]piperidine-4-carboxylic acid
CID 119166419

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromophenyl)cyclopropanecarbonyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-(3-bromophenyl)cyclopropanecarbonyl]piperidine-4-carboxylic acid (CID 119166076) is 1-[2-(3-bromophenyl)cyclopropanecarbonyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-(3-bromophenyl)cyclopropanecarbonyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-(3-bromophenyl)cyclopropanecarbonyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(C(=O)C2CC2c2cccc(Br)c2)CC1.
What is the InChIKey of 1-[2-(3-bromophenyl)cyclopropanecarbonyl]piperidine-4-carboxylic acid?
The InChIKey is GSPSFIRDDMQGAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO3/c17-12-3-1-2-11(8-12)13-9-14(13)15(19)18-6-4-10(5-7-18)16(20)21/h1-3,8,10,13-14H,4-7,9H2,(H,20,21).
What are the key properties of 1-[2-(3-bromophenyl)cyclopropanecarbonyl]piperidine-4-carboxylic acid?
1-[2-(3-bromophenyl)cyclopropanecarbonyl]piperidine-4-carboxylic acid has a molecular weight of 352.23 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-bromophenyl)cyclopropanecarbonyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 119166076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).