3-(benzenesulfonyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid

C17H23NO6S — CID 22452127

IUPAC3-(benzenesulfonyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCCC(C(=O)O)(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C17H23NO6S/c1-16(2,3)24-15(21)18-11-7-10-17(12-18,14(19)20)25(22,23)13-8-5-4-6-9-13/h4-6,8-9H,7,10-12H2,1-3H3,(H,19,20)
InChIKeyHZUYVXJFCZJWQO-UHFFFAOYSA-N
MW369.44 g/mol
LogP2.31
Rot. Bonds3

About 3-(benzenesulfonyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid

3-(benzenesulfonyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid (PubChem CID 22452127) has the molecular formula C17H23NO6S and a molecular weight of 369.44 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name3-(benzenesulfonyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
PubChem CID22452127
Molecular FormulaC17H23NO6S
Molecular Weight369.44 g/mol
Exact Mass369.12
IUPAC Name3-(benzenesulfonyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCCC(C(=O)O)(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C17H23NO6S/c1-16(2,3)24-15(21)18-11-7-10-17(12-18,14(19)20)25(22,23)13-8-5-4-6-9-13/h4-6,8-9H,7,10-12H2,1-3H3,(H,19,20)
InChIKeyHZUYVXJFCZJWQO-UHFFFAOYSA-N
XLogP2.31
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3R)-3-benzyl-3-hydroxypiperidine-1-carboxylate
CID 97114215
tert-butyl 3-(N-hydroxyanilino)-3-methylpiperidine-1-carboxylate
CID 134853372
tert-butyl 3-acetyl-3-benzylpiperidine-1-carboxylate
CID 20592687
(3S)-3-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 26601059
tert-butyl (3S)-3-hydroxy-3-(hydroxymethyl)piperidine-1-carboxylate
CID 97172659
tert-butyl 4-(hydroxycarbamoyl)-4-(4-phenoxyphenyl)sulfonylpiperidine-1-carboxylate;hydrochloride
CID 11598734
tert-butyl (5S)-1-oxo-2-phenyl-2,9-diazaspiro[4.5]decane-9-carboxylate
CID 96531973
tert-butyl 3-(benzenesulfonyl)-3-[[(2S)-3-[4-(2,6-dimethoxyphenyl)-2-phenylmethoxyphenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate
CID 131723264
tert-butyl (3R)-3-hydroxy-3-phenylpyrrolidine-1-carboxylate
CID 70992618
tert-butyl 4-phenyl-4-(pyrrolidine-1-carbonyl)piperidine-1-carboxylate
CID 22741767
tert-butyl 2-(N-methylanilino)-1,7-diazaspiro[2.5]oct-1-ene-7-carboxylate
CID 10903160
tert-butyl (5R)-2-benzyl-2,7-diazaspiro[4.5]decane-7-carboxylate
CID 86326943

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The IUPAC name of 3-(benzenesulfonyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid (CID 22452127) is 3-(benzenesulfonyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 3-(benzenesulfonyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The canonical SMILES for 3-(benzenesulfonyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid is CC(C)(C)OC(=O)N1CCCC(C(=O)O)(S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of 3-(benzenesulfonyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The InChIKey is HZUYVXJFCZJWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO6S/c1-16(2,3)24-15(21)18-11-7-10-17(12-18,14(19)20)25(22,23)13-8-5-4-6-9-13/h4-6,8-9H,7,10-12H2,1-3H3,(H,19,20).
What are the key properties of 3-(benzenesulfonyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
3-(benzenesulfonyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid has a molecular weight of 369.44 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 22452127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).