(3R)-1-[(1S,2S)-2-(3-bromophenyl)cyclopropanecarbonyl]piperidine-3-carboxylic acid

C16H18BrNO3 — CID 125148642

IUPAC(3R)-1-[(1S,2S)-2-(3-bromophenyl)cyclopropanecarbonyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN(C(=O)[C@H]2C[C@@H]2c2cccc(Br)c2)C1
InChIInChI=1S/C16H18BrNO3/c17-12-5-1-3-10(7-12)13-8-14(13)15(19)18-6-2-4-11(9-18)16(20)21/h1,3,5,7,11,13-14H,2,4,6,8-9H2,(H,20,21)/t11-,13-,14+/m1/s1
InChIKeyLYDLREABJYIISG-BNOWGMLFSA-N
MW352.23 g/mol
LogP2.88
Rot. Bonds3

About (3R)-1-[(1S,2S)-2-(3-bromophenyl)cyclopropanecarbonyl]piperidine-3-carboxylic acid

(3R)-1-[(1S,2S)-2-(3-bromophenyl)cyclopropanecarbonyl]piperidine-3-carboxylic acid (PubChem CID 125148642) has the molecular formula C16H18BrNO3 and a molecular weight of 352.23 g/mol. Its IUPAC name is (3R)-1-[(1S,2S)-2-(3-bromophenyl)cyclopropanecarbonyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[(1S,2S)-2-(3-bromophenyl)cyclopropanecarbonyl]piperidine-3-carboxylic acid
PubChem CID125148642
Molecular FormulaC16H18BrNO3
Molecular Weight352.23 g/mol
Exact Mass351.05
IUPAC Name(3R)-1-[(1S,2S)-2-(3-bromophenyl)cyclopropanecarbonyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN(C(=O)[C@H]2C[C@@H]2c2cccc(Br)c2)C1
InChIInChI=1S/C16H18BrNO3/c17-12-5-1-3-10(7-12)13-8-14(13)15(19)18-6-2-4-11(9-18)16(20)21/h1,3,5,7,11,13-14H,2,4,6,8-9H2,(H,20,21)/t11-,13-,14+/m1/s1
InChIKeyLYDLREABJYIISG-BNOWGMLFSA-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

1-[2-(3-bromophenyl)cyclopropanecarbonyl]piperidine-4-carboxylic acid
CID 119166076
(3R)-1-[(1R,2S)-2-(4-fluorophenyl)cyclopropanecarbonyl]piperidine-3-carboxylic acid
CID 125132949
(3R)-1-[(1R,2S)-2-(4-bromophenyl)cyclopropanecarbonyl]pyrrolidine-3-carboxylic acid
CID 125147595
[(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
1-[2-(4-propan-2-ylphenyl)cyclopropanecarbonyl]piperidine-3-carboxylic acid
CID 119167741
2-azaspiro[3.5]nonan-2-yl-[(1R,2R)-2-(3-bromophenyl)cyclopropyl]methanone
CID 97347624
methyl 1-[2-(3-bromophenyl)cyclopropanecarbonyl]piperidine-4-carboxylate
CID 47087641
[(1R,2R)-2-(3-bromophenyl)cyclopropyl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 124779684
1-[2-(2-methylphenyl)cyclopropanecarbonyl]piperidine-3-carboxylic acid
CID 84588684
1-(3-bromophenoxy)carbonylpiperidine-3-carboxylic acid
CID 116819531

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(1S,2S)-2-(3-bromophenyl)cyclopropanecarbonyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[(1S,2S)-2-(3-bromophenyl)cyclopropanecarbonyl]piperidine-3-carboxylic acid (CID 125148642) is (3R)-1-[(1S,2S)-2-(3-bromophenyl)cyclopropanecarbonyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[(1S,2S)-2-(3-bromophenyl)cyclopropanecarbonyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[(1S,2S)-2-(3-bromophenyl)cyclopropanecarbonyl]piperidine-3-carboxylic acid is O=C(O)[C@@H]1CCCN(C(=O)[C@H]2C[C@@H]2c2cccc(Br)c2)C1.
What is the InChIKey of (3R)-1-[(1S,2S)-2-(3-bromophenyl)cyclopropanecarbonyl]piperidine-3-carboxylic acid?
The InChIKey is LYDLREABJYIISG-BNOWGMLFSA-N. The full InChI is InChI=1S/C16H18BrNO3/c17-12-5-1-3-10(7-12)13-8-14(13)15(19)18-6-2-4-11(9-18)16(20)21/h1,3,5,7,11,13-14H,2,4,6,8-9H2,(H,20,21)/t11-,13-,14+/m1/s1.
What are the key properties of (3R)-1-[(1S,2S)-2-(3-bromophenyl)cyclopropanecarbonyl]piperidine-3-carboxylic acid?
(3R)-1-[(1S,2S)-2-(3-bromophenyl)cyclopropanecarbonyl]piperidine-3-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 (3R)-1-[(1S,2S)-2-(3-bromophenyl)cyclopropanecarbonyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 125148642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).