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

C19H25NO3 — CID 99851800

IUPAC3-[(3S)-1-[(1S,2R)-2-(2-methylphenyl)cyclopropanecarbonyl]piperidin-3-yl]propanoic acid
SMILESCc1ccccc1[C@@H]1C[C@@H]1C(=O)N1CCC[C@@H](CCC(=O)O)C1
InChIInChI=1S/C19H25NO3/c1-13-5-2-3-7-15(13)16-11-17(16)19(23)20-10-4-6-14(12-20)8-9-18(21)22/h2-3,5,7,14,16-17H,4,6,8-12H2,1H3,(H,21,22)/t14-,16-,17-/m0/s1
InChIKeyAVRKSGPITMRFJH-XIRDDKMYSA-N
MW315.41 g/mol
LogP3.20
Rot. Bonds5

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

3-[(3S)-1-[(1S,2R)-2-(2-methylphenyl)cyclopropanecarbonyl]piperidin-3-yl]propanoic acid (PubChem CID 99851800) has the molecular formula C19H25NO3 and a molecular weight of 315.41 g/mol. Its IUPAC name is 3-[(3S)-1-[(1S,2R)-2-(2-methylphenyl)cyclopropanecarbonyl]piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3S)-1-[(1S,2R)-2-(2-methylphenyl)cyclopropanecarbonyl]piperidin-3-yl]propanoic acid
PubChem CID99851800
Molecular FormulaC19H25NO3
Molecular Weight315.41 g/mol
Exact Mass315.18
IUPAC Name3-[(3S)-1-[(1S,2R)-2-(2-methylphenyl)cyclopropanecarbonyl]piperidin-3-yl]propanoic acid
SMILESCc1ccccc1[C@@H]1C[C@@H]1C(=O)N1CCC[C@@H](CCC(=O)O)C1
InChIInChI=1S/C19H25NO3/c1-13-5-2-3-7-15(13)16-11-17(16)19(23)20-10-4-6-14(12-20)8-9-18(21)22/h2-3,5,7,14,16-17H,4,6,8-12H2,1H3,(H,21,22)/t14-,16-,17-/m0/s1
InChIKeyAVRKSGPITMRFJH-XIRDDKMYSA-N
XLogP3.20
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Related Compounds

3-[(3S)-1-[(1S,2S)-2-(2-chlorophenyl)cyclopropanecarbonyl]piperidin-3-yl]propanoic acid
CID 98887374
3-[(3S)-1-[(1S,2R)-2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]piperidin-3-yl]propanoic acid
CID 125149881
1-[2-(2-methylphenyl)cyclopropanecarbonyl]piperidine-3-carboxylic acid
CID 84588684
[(3R)-1-[(1S,2R)-2-(2-methylphenyl)cyclopropanecarbonyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 100857908
3-[(3S)-1-[(1R,2S)-2-(2,5-difluorophenyl)cyclopropanecarbonyl]piperidin-3-yl]propanoic acid
CID 124700558
[(3R)-3-aminopyrrolidin-1-yl]-[2-(2-methylphenyl)cyclopropyl]methanone;hydrochloride
CID 119412430
3-[(3S)-1-[(1R,2R)-2-(4-fluorophenyl)cyclopropanecarbonyl]piperidin-3-yl]propanoic acid
CID 124845911
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
[2-(2-methylphenyl)cyclopropyl]-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 71930075
3-[(3R)-1-[(1S)-1,2,3,4-tetrahydronaphthalene-1-carbonyl]piperidin-3-yl]propanoic acid
CID 125118153
3-[(3R)-1-[(3S)-2,3-dihydro-1-benzothiophene-3-carbonyl]piperidin-3-yl]propanoic acid
CID 124701856

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-[(1S,2R)-2-(2-methylphenyl)cyclopropanecarbonyl]piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[(3S)-1-[(1S,2R)-2-(2-methylphenyl)cyclopropanecarbonyl]piperidin-3-yl]propanoic acid (CID 99851800) is 3-[(3S)-1-[(1S,2R)-2-(2-methylphenyl)cyclopropanecarbonyl]piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3S)-1-[(1S,2R)-2-(2-methylphenyl)cyclopropanecarbonyl]piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(3S)-1-[(1S,2R)-2-(2-methylphenyl)cyclopropanecarbonyl]piperidin-3-yl]propanoic acid is Cc1ccccc1[C@@H]1C[C@@H]1C(=O)N1CCC[C@@H](CCC(=O)O)C1.
What is the InChIKey of 3-[(3S)-1-[(1S,2R)-2-(2-methylphenyl)cyclopropanecarbonyl]piperidin-3-yl]propanoic acid?
The InChIKey is AVRKSGPITMRFJH-XIRDDKMYSA-N. The full InChI is InChI=1S/C19H25NO3/c1-13-5-2-3-7-15(13)16-11-17(16)19(23)20-10-4-6-14(12-20)8-9-18(21)22/h2-3,5,7,14,16-17H,4,6,8-12H2,1H3,(H,21,22)/t14-,16-,17-/m0/s1.
What are the key properties of 3-[(3S)-1-[(1S,2R)-2-(2-methylphenyl)cyclopropanecarbonyl]piperidin-3-yl]propanoic acid?
3-[(3S)-1-[(1S,2R)-2-(2-methylphenyl)cyclopropanecarbonyl]piperidin-3-yl]propanoic acid has a molecular weight of 315.41 g/mol, XLogP of 3.20, 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,2R)-2-(2-methylphenyl)cyclopropanecarbonyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 99851800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).