2-methyl-2-[2-(1-phenylmethoxycarbonylpiperidin-4-yl)ethylsulfonyl]propanoic acid

C19H27NO6S — CID 164946185

IUPAC2-methyl-2-[2-(1-phenylmethoxycarbonylpiperidin-4-yl)ethylsulfonyl]propanoic acid
SMILESCC(C)(C(=O)O)S(=O)(=O)CCC1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C19H27NO6S/c1-19(2,17(21)22)27(24,25)13-10-15-8-11-20(12-9-15)18(23)26-14-16-6-4-3-5-7-16/h3-7,15H,8-14H2,1-2H3,(H,21,22)
InChIKeyDGHKMAVIEULZIX-UHFFFAOYSA-N
MW397.49 g/mol
LogP2.70
Rot. Bonds7

About 2-methyl-2-[2-(1-phenylmethoxycarbonylpiperidin-4-yl)ethylsulfonyl]propanoic acid

2-methyl-2-[2-(1-phenylmethoxycarbonylpiperidin-4-yl)ethylsulfonyl]propanoic acid (PubChem CID 164946185) has the molecular formula C19H27NO6S and a molecular weight of 397.49 g/mol. Its IUPAC name is 2-methyl-2-[2-(1-phenylmethoxycarbonylpiperidin-4-yl)ethylsulfonyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[2-(1-phenylmethoxycarbonylpiperidin-4-yl)ethylsulfonyl]propanoic acid
PubChem CID164946185
Molecular FormulaC19H27NO6S
Molecular Weight397.49 g/mol
Exact Mass397.16
IUPAC Name2-methyl-2-[2-(1-phenylmethoxycarbonylpiperidin-4-yl)ethylsulfonyl]propanoic acid
SMILESCC(C)(C(=O)O)S(=O)(=O)CCC1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C19H27NO6S/c1-19(2,17(21)22)27(24,25)13-10-15-8-11-20(12-9-15)18(23)26-14-16-6-4-3-5-7-16/h3-7,15H,8-14H2,1-2H3,(H,21,22)
InChIKeyDGHKMAVIEULZIX-UHFFFAOYSA-N
XLogP2.70
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.49
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 4-(2-benzylsulfonylethyl)piperidine-1-carboxylate
CID 171485073
benzyl 4-[2-(iodomethylsulfonyl)ethyl]piperidine-1-carboxylate
CID 89324891
benzyl 4-(2-aminoethyl)piperidine-1-carboxylate
CID 22405759
benzyl 4-(2-chloroethyl)piperidine-1-carboxylate
CID 71646574
benzyl 4-(hydroxymethyl)piperidine-1-carboxylate;methanesulfonic acid
CID 86749923
benzyl 4-(3-ethoxy-3-oxopropyl)piperidine-1-carboxylate
CID 14989191
benzyl 4-(2-acetylsulfanylethyl)piperidine-1-carboxylate
CID 146241929
benzyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-1-carboxylate
CID 131636835
benzyl 4-(3-oxo-3-phenylpropyl)piperidine-1-carboxylate
CID 18187454
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate
CID 129189016
benzyl 4-(3-hydrazinyl-3-oxopropyl)piperidine-1-carboxylate
CID 11335745
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[2-(1-phenylmethoxycarbonylpiperidin-4-yl)ethylsulfonyl]propanoic acid?
The IUPAC name of 2-methyl-2-[2-(1-phenylmethoxycarbonylpiperidin-4-yl)ethylsulfonyl]propanoic acid (CID 164946185) is 2-methyl-2-[2-(1-phenylmethoxycarbonylpiperidin-4-yl)ethylsulfonyl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[2-(1-phenylmethoxycarbonylpiperidin-4-yl)ethylsulfonyl]propanoic acid?
The canonical SMILES for 2-methyl-2-[2-(1-phenylmethoxycarbonylpiperidin-4-yl)ethylsulfonyl]propanoic acid is CC(C)(C(=O)O)S(=O)(=O)CCC1CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of 2-methyl-2-[2-(1-phenylmethoxycarbonylpiperidin-4-yl)ethylsulfonyl]propanoic acid?
The InChIKey is DGHKMAVIEULZIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO6S/c1-19(2,17(21)22)27(24,25)13-10-15-8-11-20(12-9-15)18(23)26-14-16-6-4-3-5-7-16/h3-7,15H,8-14H2,1-2H3,(H,21,22).
What are the key properties of 2-methyl-2-[2-(1-phenylmethoxycarbonylpiperidin-4-yl)ethylsulfonyl]propanoic acid?
2-methyl-2-[2-(1-phenylmethoxycarbonylpiperidin-4-yl)ethylsulfonyl]propanoic acid has a molecular weight of 397.49 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[2-(1-phenylmethoxycarbonylpiperidin-4-yl)ethylsulfonyl]propanoic acid is sourced from PubChem (CID 164946185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).