2-[2-(3-ethyl-3-methylpiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid

C18H25NO3S — CID 120692028

IUPAC2-[2-(3-ethyl-3-methylpiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid
SMILESCCC1(C)CCCN(C(=O)c2ccccc2SC(C)C(=O)O)C1
InChIInChI=1S/C18H25NO3S/c1-4-18(3)10-7-11-19(12-18)16(20)14-8-5-6-9-15(14)23-13(2)17(21)22/h5-6,8-9,13H,4,7,10-12H2,1-3H3,(H,21,22)
InChIKeyOHZZAORHWFQVDT-UHFFFAOYSA-N
MW335.47 g/mol
LogP3.90
Rot. Bonds5

About 2-[2-(3-ethyl-3-methylpiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid

2-[2-(3-ethyl-3-methylpiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid (PubChem CID 120692028) has the molecular formula C18H25NO3S and a molecular weight of 335.47 g/mol. Its IUPAC name is 2-[2-(3-ethyl-3-methylpiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[2-(3-ethyl-3-methylpiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid
PubChem CID120692028
Molecular FormulaC18H25NO3S
Molecular Weight335.47 g/mol
Exact Mass335.16
IUPAC Name2-[2-(3-ethyl-3-methylpiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid
SMILESCCC1(C)CCCN(C(=O)c2ccccc2SC(C)C(=O)O)C1
InChIInChI=1S/C18H25NO3S/c1-4-18(3)10-7-11-19(12-18)16(20)14-8-5-6-9-15(14)23-13(2)17(21)22/h5-6,8-9,13H,4,7,10-12H2,1-3H3,(H,21,22)
InChIKeyOHZZAORHWFQVDT-UHFFFAOYSA-N
XLogP3.90
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2-aminophenyl)-(3-ethyl-3-methylpiperidin-1-yl)methanone
CID 119945515
2-[2-(4-propan-2-ylazepane-1-carbonyl)phenyl]sulfanylpropanoic acid
CID 119185429
2-[2-(4-methyl-4-phenylpiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid
CID 120549987
2-[2-(3,5-dimethylpiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid
CID 119179186
2-[2-(3-methoxypiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid
CID 119181332
2-[2-[4-(1-ethylpyrazol-4-yl)piperidine-1-carbonyl]phenyl]sulfanylpropanoic acid
CID 120549869
2-[2-(4-carbamoylpiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid
CID 119179243
3-amino-1-(3-ethyl-3-methylpiperidin-1-yl)-2-methyl-3-phenylpropan-1-one
CID 119789061
2-[2-[4-[hydroxy(phenyl)methyl]piperidine-1-carbonyl]phenyl]sulfanylpropanoic acid
CID 119180053
2-[2-[3-(2-methylpropyl)pyrrolidine-1-carbonyl]phenyl]sulfanylpropanoic acid
CID 119184820
2-[2-[4-(2-methylphenyl)piperidine-1-carbonyl]phenyl]sulfanylpropanoic acid
CID 119184330
3-amino-1-(3-ethyl-3-methylpiperidin-1-yl)-3-phenylpropan-1-one
CID 119951631

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-ethyl-3-methylpiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid?
The IUPAC name of 2-[2-(3-ethyl-3-methylpiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid (CID 120692028) is 2-[2-(3-ethyl-3-methylpiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-[2-(3-ethyl-3-methylpiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid?
The canonical SMILES for 2-[2-(3-ethyl-3-methylpiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid is CCC1(C)CCCN(C(=O)c2ccccc2SC(C)C(=O)O)C1.
What is the InChIKey of 2-[2-(3-ethyl-3-methylpiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid?
The InChIKey is OHZZAORHWFQVDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3S/c1-4-18(3)10-7-11-19(12-18)16(20)14-8-5-6-9-15(14)23-13(2)17(21)22/h5-6,8-9,13H,4,7,10-12H2,1-3H3,(H,21,22).
What are the key properties of 2-[2-(3-ethyl-3-methylpiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid?
2-[2-(3-ethyl-3-methylpiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid has a molecular weight of 335.47 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-ethyl-3-methylpiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid is sourced from PubChem (CID 120692028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).