(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-sulfonic acid

C11H21NO5S — CID 141429067

IUPAC(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-sulfonic acid
SMILESCC1CCCN(C(=O)OC(C)(C)C)[C@H]1S(=O)(=O)O
InChIInChI=1S/C11H21NO5S/c1-8-6-5-7-12(9(8)18(14,15)16)10(13)17-11(2,3)4/h8-9H,5-7H2,1-4H3,(H,14,15,16)/t8?,9-/m0/s1
InChIKeyMTKNVDYUANLFJZ-GKAPJAKFSA-N
MW279.36 g/mol
LogP1.87
Rot. Bonds1

About (2S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-sulfonic acid

(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-sulfonic acid (PubChem CID 141429067) has the molecular formula C11H21NO5S and a molecular weight of 279.36 g/mol. Its IUPAC name is (2S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-sulfonic acid.

Molecular Properties

Compound Name(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-sulfonic acid
PubChem CID141429067
Molecular FormulaC11H21NO5S
Molecular Weight279.36 g/mol
Exact Mass279.11
IUPAC Name(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-sulfonic acid
SMILESCC1CCCN(C(=O)OC(C)(C)C)[C@H]1S(=O)(=O)O
InChIInChI=1S/C11H21NO5S/c1-8-6-5-7-12(9(8)18(14,15)16)10(13)17-11(2,3)4/h8-9H,5-7H2,1-4H3,(H,14,15,16)/t8?,9-/m0/s1
InChIKeyMTKNVDYUANLFJZ-GKAPJAKFSA-N
XLogP1.87
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-3-(4-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-sulfonic acid
CID 141429069
tert-butyl 2-methylpiperidine-1-carboxylate;ethane
CID 153328823
tert-butyl (2R)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate
CID 101323143
(2R,3S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;(2S,3R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 163339159
tert-butyl 2-(2-chloroacetyl)-3-methylpiperidine-1-carboxylate
CID 107072729
tert-butyl (2R,3S)-3-hydroxy-2-methylpiperidine-1-carboxylate
CID 11148613
[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]boronic acid
CID 46856373
tert-butyl (2S)-2-(methylamino)pyrrolidine-1-carboxylate
CID 68972263
tert-butyl (2R,3R)-3-amino-2-methylpiperidine-1-carboxylate;hydrochloride
CID 166638368
tert-butyl 2-methylsulfonylpiperidine-1-carboxylate
CID 69044724
tert-butyl (2R)-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 13008759
1-O-tert-butyl 2-O-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl] pyrrolidine-1,2-dicarboxylate
CID 14237873

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-sulfonic acid?
The IUPAC name of (2S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-sulfonic acid (CID 141429067) is (2S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-sulfonic acid.
What is the SMILES notation for (2S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-sulfonic acid?
The canonical SMILES for (2S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-sulfonic acid is CC1CCCN(C(=O)OC(C)(C)C)[C@H]1S(=O)(=O)O.
What is the InChIKey of (2S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-sulfonic acid?
The InChIKey is MTKNVDYUANLFJZ-GKAPJAKFSA-N. The full InChI is InChI=1S/C11H21NO5S/c1-8-6-5-7-12(9(8)18(14,15)16)10(13)17-11(2,3)4/h8-9H,5-7H2,1-4H3,(H,14,15,16)/t8?,9-/m0/s1.
What are the key properties of (2S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-sulfonic acid?
(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-sulfonic acid has a molecular weight of 279.36 g/mol, XLogP of 1.87, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-sulfonic acid is sourced from PubChem (CID 141429067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).