3-[(3R)-1-[2-(cyclopropylmethylsulfanyl)acetyl]piperidin-3-yl]benzoic acid

C18H23NO3S — CID 97190325

IUPAC3-[(3R)-1-[2-(cyclopropylmethylsulfanyl)acetyl]piperidin-3-yl]benzoic acid
SMILESO=C(O)c1cccc([C@H]2CCCN(C(=O)CSCC3CC3)C2)c1
InChIInChI=1S/C18H23NO3S/c20-17(12-23-11-13-6-7-13)19-8-2-5-16(10-19)14-3-1-4-15(9-14)18(21)22/h1,3-4,9,13,16H,2,5-8,10-12H2,(H,21,22)/t16-/m0/s1
InChIKeySNBHXHUOQSCEEI-INIZCTEOSA-N
MW333.45 g/mol
LogP3.23
Rot. Bonds6

About 3-[(3R)-1-[2-(cyclopropylmethylsulfanyl)acetyl]piperidin-3-yl]benzoic acid

3-[(3R)-1-[2-(cyclopropylmethylsulfanyl)acetyl]piperidin-3-yl]benzoic acid (PubChem CID 97190325) has the molecular formula C18H23NO3S and a molecular weight of 333.45 g/mol. Its IUPAC name is 3-[(3R)-1-[2-(cyclopropylmethylsulfanyl)acetyl]piperidin-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[(3R)-1-[2-(cyclopropylmethylsulfanyl)acetyl]piperidin-3-yl]benzoic acid
PubChem CID97190325
Molecular FormulaC18H23NO3S
Molecular Weight333.45 g/mol
Exact Mass333.14
IUPAC Name3-[(3R)-1-[2-(cyclopropylmethylsulfanyl)acetyl]piperidin-3-yl]benzoic acid
SMILESO=C(O)c1cccc([C@H]2CCCN(C(=O)CSCC3CC3)C2)c1
InChIInChI=1S/C18H23NO3S/c20-17(12-23-11-13-6-7-13)19-8-2-5-16(10-19)14-3-1-4-15(9-14)18(21)22/h1,3-4,9,13,16H,2,5-8,10-12H2,(H,21,22)/t16-/m0/s1
InChIKeySNBHXHUOQSCEEI-INIZCTEOSA-N
XLogP3.23
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.45
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-[2-(2-pyrrolidin-1-ylethylsulfanyl)acetyl]piperidin-3-yl]benzoic acid
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3-[(3S)-1-(2-oxo-2-pyrrolidin-1-ylacetyl)piperidin-3-yl]benzoic acid
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3-[1-(cyclopentanecarbonyl)piperidin-3-yl]benzoic acid
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3-[(3S)-1-(3-morpholin-4-ylpropanoyl)piperidin-3-yl]benzoic acid
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3-[1-[2-(2-oxo-1-pyridinyl)acetyl]piperidin-3-yl]benzoic acid
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3-[(3R)-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]piperidin-3-yl]benzoic acid
CID 97200984
3-[(3R)-1-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]piperidin-3-yl]benzoic acid
CID 97200814
3-[(3S)-1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperidin-3-yl]benzoic acid
CID 125167184
3-[1-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]piperidin-3-yl]benzoic acid
CID 72873518
3-[(3S)-1-(4-imidazol-1-ylbutanoyl)piperidin-3-yl]benzoic acid
CID 97196298
3-[1-(2-morpholin-4-ylethyl)piperidin-3-yl]benzoic acid
CID 72871214
3-[(3S)-1-(quinoxaline-6-carbonyl)piperidin-3-yl]benzoic acid
CID 97209819

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-1-[2-(cyclopropylmethylsulfanyl)acetyl]piperidin-3-yl]benzoic acid?
The IUPAC name of 3-[(3R)-1-[2-(cyclopropylmethylsulfanyl)acetyl]piperidin-3-yl]benzoic acid (CID 97190325) is 3-[(3R)-1-[2-(cyclopropylmethylsulfanyl)acetyl]piperidin-3-yl]benzoic acid.
What is the SMILES notation for 3-[(3R)-1-[2-(cyclopropylmethylsulfanyl)acetyl]piperidin-3-yl]benzoic acid?
The canonical SMILES for 3-[(3R)-1-[2-(cyclopropylmethylsulfanyl)acetyl]piperidin-3-yl]benzoic acid is O=C(O)c1cccc([C@H]2CCCN(C(=O)CSCC3CC3)C2)c1.
What is the InChIKey of 3-[(3R)-1-[2-(cyclopropylmethylsulfanyl)acetyl]piperidin-3-yl]benzoic acid?
The InChIKey is SNBHXHUOQSCEEI-INIZCTEOSA-N. The full InChI is InChI=1S/C18H23NO3S/c20-17(12-23-11-13-6-7-13)19-8-2-5-16(10-19)14-3-1-4-15(9-14)18(21)22/h1,3-4,9,13,16H,2,5-8,10-12H2,(H,21,22)/t16-/m0/s1.
What are the key properties of 3-[(3R)-1-[2-(cyclopropylmethylsulfanyl)acetyl]piperidin-3-yl]benzoic acid?
3-[(3R)-1-[2-(cyclopropylmethylsulfanyl)acetyl]piperidin-3-yl]benzoic acid has a molecular weight of 333.45 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-1-[2-(cyclopropylmethylsulfanyl)acetyl]piperidin-3-yl]benzoic acid is sourced from PubChem (CID 97190325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).