3-[(3S)-1-[(1S,2S)-2-(4-bromophenyl)cyclopropanecarbonyl]piperidin-3-yl]propanoic acid

C18H22BrNO3 — CID 124700651

IUPAC3-[(3S)-1-[(1S,2S)-2-(4-bromophenyl)cyclopropanecarbonyl]piperidin-3-yl]propanoic acid
SMILESO=C(O)CC[C@@H]1CCCN(C(=O)[C@H]2C[C@@H]2c2ccc(Br)cc2)C1
InChIInChI=1S/C18H22BrNO3/c19-14-6-4-13(5-7-14)15-10-16(15)18(23)20-9-1-2-12(11-20)3-8-17(21)22/h4-7,12,15-16H,1-3,8-11H2,(H,21,22)/t12-,15+,16-/m0/s1
InChIKeyGSHHYIAEMRUCQD-MAZHCROVSA-N
MW380.28 g/mol
LogP3.66
Rot. Bonds5

About 3-[(3S)-1-[(1S,2S)-2-(4-bromophenyl)cyclopropanecarbonyl]piperidin-3-yl]propanoic acid

3-[(3S)-1-[(1S,2S)-2-(4-bromophenyl)cyclopropanecarbonyl]piperidin-3-yl]propanoic acid (PubChem CID 124700651) has the molecular formula C18H22BrNO3 and a molecular weight of 380.28 g/mol. Its IUPAC name is 3-[(3S)-1-[(1S,2S)-2-(4-bromophenyl)cyclopropanecarbonyl]piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3S)-1-[(1S,2S)-2-(4-bromophenyl)cyclopropanecarbonyl]piperidin-3-yl]propanoic acid
PubChem CID124700651
Molecular FormulaC18H22BrNO3
Molecular Weight380.28 g/mol
Exact Mass379.08
IUPAC Name3-[(3S)-1-[(1S,2S)-2-(4-bromophenyl)cyclopropanecarbonyl]piperidin-3-yl]propanoic acid
SMILESO=C(O)CC[C@@H]1CCCN(C(=O)[C@H]2C[C@@H]2c2ccc(Br)cc2)C1
InChIInChI=1S/C18H22BrNO3/c19-14-6-4-13(5-7-14)15-10-16(15)18(23)20-9-1-2-12(11-20)3-8-17(21)22/h4-7,12,15-16H,1-3,8-11H2,(H,21,22)/t12-,15+,16-/m0/s1
InChIKeyGSHHYIAEMRUCQD-MAZHCROVSA-N
XLogP3.66
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.28
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[(3S)-1-[(1S,2S)-2-(4-bromophenyl)cyclopropanecarbonyl]piperidin-3-yl]propanoic acid with MolForge

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Related Compounds

3-[(3S)-1-[(1S,2R)-2-(4-fluorophenyl)cyclopropanecarbonyl]piperidin-3-yl]propanoic acid
CID 124845910
3-[(3S)-1-[(1R,2R)-2-(4-fluorophenyl)cyclopropanecarbonyl]piperidin-3-yl]propanoic acid
CID 124845911
3-[(3S)-1-[(1S,2S)-2-(2-chlorophenyl)cyclopropanecarbonyl]piperidin-3-yl]propanoic acid
CID 98887374
3-[(3S)-1-[(1S,2R)-2-(2-methylphenyl)cyclopropanecarbonyl]piperidin-3-yl]propanoic acid
CID 99851800
[(1S,2S)-2-(4-bromophenyl)cyclopropyl]-pyrrolidin-1-ylmethanone
CID 66796086
(3-aminopyrrolidin-1-yl)-[2-(4-bromophenyl)cyclopropyl]methanone;hydrochloride
CID 119482952
3-[(3S)-1-[(1R,2S)-2-(2,5-difluorophenyl)cyclopropanecarbonyl]piperidin-3-yl]propanoic acid
CID 124700558
(3R)-1-[(1R,2S)-2-(4-bromophenyl)cyclopropanecarbonyl]pyrrolidine-3-carboxylic acid
CID 125147595
3-[(3S)-1-[(1S,2R)-2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]piperidin-3-yl]propanoic acid
CID 125149881
[(3R)-3-aminopiperidin-1-yl]-(2-phenylcyclopropyl)methanone
CID 102978507
1-[(1S,2S)-2-(4-bromophenyl)cyclopropanecarbonyl]piperidine-4-carboxylic acid
CID 124702121
1-[(1R,2S)-2-(4-bromophenyl)cyclopropanecarbonyl]piperidine-4-carboxylic acid
CID 124702063

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-[(1S,2S)-2-(4-bromophenyl)cyclopropanecarbonyl]piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[(3S)-1-[(1S,2S)-2-(4-bromophenyl)cyclopropanecarbonyl]piperidin-3-yl]propanoic acid (CID 124700651) is 3-[(3S)-1-[(1S,2S)-2-(4-bromophenyl)cyclopropanecarbonyl]piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3S)-1-[(1S,2S)-2-(4-bromophenyl)cyclopropanecarbonyl]piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(3S)-1-[(1S,2S)-2-(4-bromophenyl)cyclopropanecarbonyl]piperidin-3-yl]propanoic acid is O=C(O)CC[C@@H]1CCCN(C(=O)[C@H]2C[C@@H]2c2ccc(Br)cc2)C1.
What is the InChIKey of 3-[(3S)-1-[(1S,2S)-2-(4-bromophenyl)cyclopropanecarbonyl]piperidin-3-yl]propanoic acid?
The InChIKey is GSHHYIAEMRUCQD-MAZHCROVSA-N. The full InChI is InChI=1S/C18H22BrNO3/c19-14-6-4-13(5-7-14)15-10-16(15)18(23)20-9-1-2-12(11-20)3-8-17(21)22/h4-7,12,15-16H,1-3,8-11H2,(H,21,22)/t12-,15+,16-/m0/s1.
What are the key properties of 3-[(3S)-1-[(1S,2S)-2-(4-bromophenyl)cyclopropanecarbonyl]piperidin-3-yl]propanoic acid?
3-[(3S)-1-[(1S,2S)-2-(4-bromophenyl)cyclopropanecarbonyl]piperidin-3-yl]propanoic acid has a molecular weight of 380.28 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-[(1S,2S)-2-(4-bromophenyl)cyclopropanecarbonyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 124700651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).