4-[(3R)-1-(3-cyclopropylpropanoyl)piperidin-3-yl]benzoic acid

C18H23NO3 — CID 97193946

IUPAC4-[(3R)-1-(3-cyclopropylpropanoyl)piperidin-3-yl]benzoic acid
SMILESO=C(O)c1ccc([C@H]2CCCN(C(=O)CCC3CC3)C2)cc1
InChIInChI=1S/C18H23NO3/c20-17(10-5-13-3-4-13)19-11-1-2-16(12-19)14-6-8-15(9-7-14)18(21)22/h6-9,13,16H,1-5,10-12H2,(H,21,22)/t16-/m0/s1
InChIKeyPLCPBQOTEWWALS-INIZCTEOSA-N
MW301.39 g/mol
LogP3.28
Rot. Bonds5

About 4-[(3R)-1-(3-cyclopropylpropanoyl)piperidin-3-yl]benzoic acid

4-[(3R)-1-(3-cyclopropylpropanoyl)piperidin-3-yl]benzoic acid (PubChem CID 97193946) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is 4-[(3R)-1-(3-cyclopropylpropanoyl)piperidin-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[(3R)-1-(3-cyclopropylpropanoyl)piperidin-3-yl]benzoic acid
PubChem CID97193946
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name4-[(3R)-1-(3-cyclopropylpropanoyl)piperidin-3-yl]benzoic acid
SMILESO=C(O)c1ccc([C@H]2CCCN(C(=O)CCC3CC3)C2)cc1
InChIInChI=1S/C18H23NO3/c20-17(10-5-13-3-4-13)19-11-1-2-16(12-19)14-6-8-15(9-7-14)18(21)22/h6-9,13,16H,1-5,10-12H2,(H,21,22)/t16-/m0/s1
InChIKeyPLCPBQOTEWWALS-INIZCTEOSA-N
XLogP3.28
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[1-(3-methoxypropanoyl)piperidin-3-yl]benzoic acid
CID 72850979
4-[1-[2-(diethylamino)acetyl]piperidin-3-yl]benzoic acid
CID 72876996
4-[(3R)-1-(2-morpholin-4-ylacetyl)piperidin-3-yl]benzoic acid
CID 97209889
4-[(3R)-1-[2-(4-ethylpiperazin-1-yl)acetyl]piperidin-3-yl]benzoic acid
CID 97210569
4-[1-(3-pyrazin-2-ylpropanoyl)piperidin-3-yl]benzoic acid
CID 119068614
4-[(3R)-1-[3-(3-methylpyrazol-1-yl)propanoyl]piperidin-3-yl]benzoic acid
CID 97189611
4-[1-[2-(2-oxo-1-pyridinyl)acetyl]piperidin-3-yl]benzoic acid
CID 72852455
4,4,4-trifluoro-1-[(3R)-3-phenylazepan-1-yl]butan-1-one
CID 129355632
4-[1-(2-ethoxy-2-methylpropanoyl)piperidin-3-yl]benzoic acid
CID 72838042
4-[(3R)-1-(furan-2-ylmethylcarbamoyl)piperidin-3-yl]benzoic acid
CID 97203993
4-[(3R)-1-[2-(4-oxoquinolin-1-yl)acetyl]piperidin-3-yl]benzoic acid
CID 97194322
4-[(3S)-1-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]piperidin-3-yl]benzoic acid
CID 136804322

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-1-(3-cyclopropylpropanoyl)piperidin-3-yl]benzoic acid?
The IUPAC name of 4-[(3R)-1-(3-cyclopropylpropanoyl)piperidin-3-yl]benzoic acid (CID 97193946) is 4-[(3R)-1-(3-cyclopropylpropanoyl)piperidin-3-yl]benzoic acid.
What is the SMILES notation for 4-[(3R)-1-(3-cyclopropylpropanoyl)piperidin-3-yl]benzoic acid?
The canonical SMILES for 4-[(3R)-1-(3-cyclopropylpropanoyl)piperidin-3-yl]benzoic acid is O=C(O)c1ccc([C@H]2CCCN(C(=O)CCC3CC3)C2)cc1.
What is the InChIKey of 4-[(3R)-1-(3-cyclopropylpropanoyl)piperidin-3-yl]benzoic acid?
The InChIKey is PLCPBQOTEWWALS-INIZCTEOSA-N. The full InChI is InChI=1S/C18H23NO3/c20-17(10-5-13-3-4-13)19-11-1-2-16(12-19)14-6-8-15(9-7-14)18(21)22/h6-9,13,16H,1-5,10-12H2,(H,21,22)/t16-/m0/s1.
What are the key properties of 4-[(3R)-1-(3-cyclopropylpropanoyl)piperidin-3-yl]benzoic acid?
4-[(3R)-1-(3-cyclopropylpropanoyl)piperidin-3-yl]benzoic acid has a molecular weight of 301.39 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-1-(3-cyclopropylpropanoyl)piperidin-3-yl]benzoic acid is sourced from PubChem (CID 97193946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).