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

C18H22ClNO3 — CID 98887374

IUPAC3-[(3S)-1-[(1S,2S)-2-(2-chlorophenyl)cyclopropanecarbonyl]piperidin-3-yl]propanoic acid
SMILESO=C(O)CC[C@@H]1CCCN(C(=O)[C@H]2C[C@@H]2c2ccccc2Cl)C1
InChIInChI=1S/C18H22ClNO3/c19-16-6-2-1-5-13(16)14-10-15(14)18(23)20-9-3-4-12(11-20)7-8-17(21)22/h1-2,5-6,12,14-15H,3-4,7-11H2,(H,21,22)/t12-,14+,15-/m0/s1
InChIKeyRCKGLMJLSQQWLG-CFVMTHIKSA-N
MW335.83 g/mol
LogP3.55
Rot. Bonds5

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

3-[(3S)-1-[(1S,2S)-2-(2-chlorophenyl)cyclopropanecarbonyl]piperidin-3-yl]propanoic acid (PubChem CID 98887374) has the molecular formula C18H22ClNO3 and a molecular weight of 335.83 g/mol. Its IUPAC name is 3-[(3S)-1-[(1S,2S)-2-(2-chlorophenyl)cyclopropanecarbonyl]piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3S)-1-[(1S,2S)-2-(2-chlorophenyl)cyclopropanecarbonyl]piperidin-3-yl]propanoic acid
PubChem CID98887374
Molecular FormulaC18H22ClNO3
Molecular Weight335.83 g/mol
Exact Mass335.13
IUPAC Name3-[(3S)-1-[(1S,2S)-2-(2-chlorophenyl)cyclopropanecarbonyl]piperidin-3-yl]propanoic acid
SMILESO=C(O)CC[C@@H]1CCCN(C(=O)[C@H]2C[C@@H]2c2ccccc2Cl)C1
InChIInChI=1S/C18H22ClNO3/c19-16-6-2-1-5-13(16)14-10-15(14)18(23)20-9-3-4-12(11-20)7-8-17(21)22/h1-2,5-6,12,14-15H,3-4,7-11H2,(H,21,22)/t12-,14+,15-/m0/s1
InChIKeyRCKGLMJLSQQWLG-CFVMTHIKSA-N
XLogP3.55
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.83
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Related Compounds

3-[(3S)-1-[(1S,2R)-2-(2-methylphenyl)cyclopropanecarbonyl]piperidin-3-yl]propanoic acid
CID 99851800
3-[(3S)-1-[(1S,2R)-2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]piperidin-3-yl]propanoic acid
CID 125149881
3-[(3S)-1-[(1R,2S)-2-(2,5-difluorophenyl)cyclopropanecarbonyl]piperidin-3-yl]propanoic acid
CID 124700558
3-[(3S)-1-[(1S,2R)-2-(4-fluorophenyl)cyclopropanecarbonyl]piperidin-3-yl]propanoic acid
CID 124845910
3-[(3S)-1-[(1S,2S)-2-(4-bromophenyl)cyclopropanecarbonyl]piperidin-3-yl]propanoic acid
CID 124700651
3-[(3S)-1-[(1R,2R)-2-(4-fluorophenyl)cyclopropanecarbonyl]piperidin-3-yl]propanoic acid
CID 124845911
(3R)-1-[(1S,2R)-2-(2-chlorophenyl)cyclopropanecarbonyl]-N-cyclopropylpiperidine-3-carboxamide
CID 124728643
3-[(3R)-1-[(3S)-2,3-dihydro-1-benzothiophene-3-carbonyl]piperidin-3-yl]propanoic acid
CID 124701856
3-[(3R)-1-[(1S)-1,2,3,4-tetrahydronaphthalene-1-carbonyl]piperidin-3-yl]propanoic acid
CID 125118153
3-[1-(2-chlorophenyl)piperidin-3-yl]propanoic acid
CID 117002682
3-[(3S)-1-[(4R)-3,4-dihydro-2H-chromene-4-carbonyl]piperidin-3-yl]propanoic acid
CID 124700551
[2-(2-chlorophenyl)cyclopropyl]-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 110022801

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-[(1S,2S)-2-(2-chlorophenyl)cyclopropanecarbonyl]piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[(3S)-1-[(1S,2S)-2-(2-chlorophenyl)cyclopropanecarbonyl]piperidin-3-yl]propanoic acid (CID 98887374) is 3-[(3S)-1-[(1S,2S)-2-(2-chlorophenyl)cyclopropanecarbonyl]piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3S)-1-[(1S,2S)-2-(2-chlorophenyl)cyclopropanecarbonyl]piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(3S)-1-[(1S,2S)-2-(2-chlorophenyl)cyclopropanecarbonyl]piperidin-3-yl]propanoic acid is O=C(O)CC[C@@H]1CCCN(C(=O)[C@H]2C[C@@H]2c2ccccc2Cl)C1.
What is the InChIKey of 3-[(3S)-1-[(1S,2S)-2-(2-chlorophenyl)cyclopropanecarbonyl]piperidin-3-yl]propanoic acid?
The InChIKey is RCKGLMJLSQQWLG-CFVMTHIKSA-N. The full InChI is InChI=1S/C18H22ClNO3/c19-16-6-2-1-5-13(16)14-10-15(14)18(23)20-9-3-4-12(11-20)7-8-17(21)22/h1-2,5-6,12,14-15H,3-4,7-11H2,(H,21,22)/t12-,14+,15-/m0/s1.
What are the key properties of 3-[(3S)-1-[(1S,2S)-2-(2-chlorophenyl)cyclopropanecarbonyl]piperidin-3-yl]propanoic acid?
3-[(3S)-1-[(1S,2S)-2-(2-chlorophenyl)cyclopropanecarbonyl]piperidin-3-yl]propanoic acid has a molecular weight of 335.83 g/mol, XLogP of 3.55, 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-(2-chlorophenyl)cyclopropanecarbonyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 98887374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).