acetic acid;ethyl (3S,5R)-5-sulfamoylpiperidine-3-carboxylate;ethyl (3R,5R)-5-sulfamoylpiperidine-3-carboxylate;ethyl (3S,5S)-5-sulfamoylpiperidine-3-carboxylate;ethyl (3R,5S)-5-sulfamoylpiperidine-3-carboxylate

C40H80N8O24S4 — CID 161202360

IUPACacetic acid;ethyl (3S,5R)-5-sulfamoylpiperidine-3-carboxylate;ethyl (3R,5R)-5-sulfamoylpiperidine-3-carboxylate;ethyl (3S,5S)-5-sulfamoylpiperidine-3-carboxylate;ethyl (3R,5S)-5-sulfamoylpiperidine-3-carboxylate
SMILESCC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CCOC(=O)[C@@H]1CNC[C@@H](S(N)(=O)=O)C1.CCOC(=O)[C@@H]1CNC[C@H](S(N)(=O)=O)C1.CCOC(=O)[C@H]1CNC[C@@H](S(N)(=O)=O)C1.CCOC(=O)[C@H]1CNC[C@H](S(N)(=O)=O)C1
InChIInChI=1S/4C8H16N2O4S.4C2H4O2/c4*1-2-14-8(11)6-3-7(5-10-4-6)15(9,12)13;4*1-2(3)4/h4*6-7,10H,2-5H2,1H3,(H2,9,12,13);4*1H3,(H,3,4)/t2*6-,7+;2*6-,7-;;;;/m1010..../s1
InChIKeyVHAVSCIXQFDQSQ-QLOKAGEXSA-N
MW1185.38 g/mol
LogP-4.37
Rot. Bonds12

About acetic acid;ethyl (3S,5R)-5-sulfamoylpiperidine-3-carboxylate;ethyl (3R,5R)-5-sulfamoylpiperidine-3-carboxylate;ethyl (3S,5S)-5-sulfamoylpiperidine-3-carboxylate;ethyl (3R,5S)-5-sulfamoylpiperidine-3-carboxylate

acetic acid;ethyl (3S,5R)-5-sulfamoylpiperidine-3-carboxylate;ethyl (3R,5R)-5-sulfamoylpiperidine-3-carboxylate;ethyl (3S,5S)-5-sulfamoylpiperidine-3-carboxylate;ethyl (3R,5S)-5-sulfamoylpiperidine-3-carboxylate (PubChem CID 161202360) has the molecular formula C40H80N8O24S4 and a molecular weight of 1185.38 g/mol. Its IUPAC name is acetic acid;ethyl (3S,5R)-5-sulfamoylpiperidine-3-carboxylate;ethyl (3R,5R)-5-sulfamoylpiperidine-3-carboxylate;ethyl (3S,5S)-5-sulfamoylpiperidine-3-carboxylate;ethyl (3R,5S)-5-sulfamoylpiperidine-3-carboxylate.

Molecular Properties

Compound Nameacetic acid;ethyl (3S,5R)-5-sulfamoylpiperidine-3-carboxylate;ethyl (3R,5R)-5-sulfamoylpiperidine-3-carboxylate;ethyl (3S,5S)-5-sulfamoylpiperidine-3-carboxylate;ethyl (3R,5S)-5-sulfamoylpiperidine-3-carboxylate
PubChem CID161202360
Molecular FormulaC40H80N8O24S4
Molecular Weight1185.38 g/mol
Exact Mass1184.42
IUPAC Nameacetic acid;ethyl (3S,5R)-5-sulfamoylpiperidine-3-carboxylate;ethyl (3R,5R)-5-sulfamoylpiperidine-3-carboxylate;ethyl (3S,5S)-5-sulfamoylpiperidine-3-carboxylate;ethyl (3R,5S)-5-sulfamoylpiperidine-3-carboxylate
SMILESCC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CCOC(=O)[C@@H]1CNC[C@@H](S(N)(=O)=O)C1.CCOC(=O)[C@@H]1CNC[C@H](S(N)(=O)=O)C1.CCOC(=O)[C@H]1CNC[C@@H](S(N)(=O)=O)C1.CCOC(=O)[C@H]1CNC[C@H](S(N)(=O)=O)C1
InChIInChI=1S/4C8H16N2O4S.4C2H4O2/c4*1-2-14-8(11)6-3-7(5-10-4-6)15(9,12)13;4*1-2(3)4/h4*6-7,10H,2-5H2,1H3,(H2,9,12,13);4*1H3,(H,3,4)/t2*6-,7+;2*6-,7-;;;;/m1010..../s1
InChIKeyVHAVSCIXQFDQSQ-QLOKAGEXSA-N
XLogP-4.37
TPSA543.16 Ų
H-Bond Donors12
H-Bond Acceptors24
Rotatable Bonds12
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001185.38
LogP ≤ 5-4.37
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze acetic acid;ethyl (3S,5R)-5-sulfamoylpiperidine-3-carboxylate;ethyl (3R,5R)-5-sulfamoylpiperidine-3-carboxylate;ethyl (3S,5S)-5-sulfamoylpiperidine-3-carboxylate;ethyl (3R,5S)-5-sulfamoylpiperidine-3-carboxylate with MolForge

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Related Compounds

ethyl (3R,5S)-5-sulfamoylpiperidine-3-carboxylate
CID 134552702
diethyl (3S,5R)-piperidine-3,5-dicarboxylate
CID 66523120
acetic acid;(3S,5S)-5-methoxypiperidine-3-sulfonamide
CID 162322819
azetidine-3-carboxylic acid;ethyl azetidine-3-carboxylate;hydrochloride
CID 158193834
ethyl (3R)-pyrrolidine-3-carboxylate
CID 53488454
ethyl 9-oxo-3-azabicyclo[3.3.1]nonane-7-carboxylate;hydrochloride
CID 155820043
(3R,5R)-5-hydroxypiperidine-3-sulfonamide
CID 122701880
(3S,5S)-5-methylpiperidine-3-sulfonamide
CID 142359349
ethyl piperidine-3-carboxylate;tetrahydrochloride
CID 141165575
diethyl cyclopentane-1,3-dicarboxylate
CID 66930159
ethane;ethyl (3R)-piperidine-3-carboxylate;(3R)-piperidine-3-carboxylic acid
CID 141098708
ethyl 1-[azetidin-3-yl(methyl)sulfamoyl]piperidine-4-carboxylate
CID 66185024

Frequently Asked Questions

What is the IUPAC name of acetic acid;ethyl (3S,5R)-5-sulfamoylpiperidine-3-carboxylate;ethyl (3R,5R)-5-sulfamoylpiperidine-3-carboxylate;ethyl (3S,5S)-5-sulfamoylpiperidine-3-carboxylate;ethyl (3R,5S)-5-sulfamoylpiperidine-3-carboxylate?
The IUPAC name of acetic acid;ethyl (3S,5R)-5-sulfamoylpiperidine-3-carboxylate;ethyl (3R,5R)-5-sulfamoylpiperidine-3-carboxylate;ethyl (3S,5S)-5-sulfamoylpiperidine-3-carboxylate;ethyl (3R,5S)-5-sulfamoylpiperidine-3-carboxylate (CID 161202360) is acetic acid;ethyl (3S,5R)-5-sulfamoylpiperidine-3-carboxylate;ethyl (3R,5R)-5-sulfamoylpiperidine-3-carboxylate;ethyl (3S,5S)-5-sulfamoylpiperidine-3-carboxylate;ethyl (3R,5S)-5-sulfamoylpiperidine-3-carboxylate.
What is the SMILES notation for acetic acid;ethyl (3S,5R)-5-sulfamoylpiperidine-3-carboxylate;ethyl (3R,5R)-5-sulfamoylpiperidine-3-carboxylate;ethyl (3S,5S)-5-sulfamoylpiperidine-3-carboxylate;ethyl (3R,5S)-5-sulfamoylpiperidine-3-carboxylate?
The canonical SMILES for acetic acid;ethyl (3S,5R)-5-sulfamoylpiperidine-3-carboxylate;ethyl (3R,5R)-5-sulfamoylpiperidine-3-carboxylate;ethyl (3S,5S)-5-sulfamoylpiperidine-3-carboxylate;ethyl (3R,5S)-5-sulfamoylpiperidine-3-carboxylate is CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CCOC(=O)[C@@H]1CNC[C@@H](S(N)(=O)=O)C1.CCOC(=O)[C@@H]1CNC[C@H](S(N)(=O)=O)C1.CCOC(=O)[C@H]1CNC[C@@H](S(N)(=O)=O)C1.CCOC(=O)[C@H]1CNC[C@H](S(N)(=O)=O)C1.
What is the InChIKey of acetic acid;ethyl (3S,5R)-5-sulfamoylpiperidine-3-carboxylate;ethyl (3R,5R)-5-sulfamoylpiperidine-3-carboxylate;ethyl (3S,5S)-5-sulfamoylpiperidine-3-carboxylate;ethyl (3R,5S)-5-sulfamoylpiperidine-3-carboxylate?
The InChIKey is VHAVSCIXQFDQSQ-QLOKAGEXSA-N. The full InChI is InChI=1S/4C8H16N2O4S.4C2H4O2/c4*1-2-14-8(11)6-3-7(5-10-4-6)15(9,12)13;4*1-2(3)4/h4*6-7,10H,2-5H2,1H3,(H2,9,12,13);4*1H3,(H,3,4)/t2*6-,7+;2*6-,7-;;;;/m1010..../s1.
What are the key properties of acetic acid;ethyl (3S,5R)-5-sulfamoylpiperidine-3-carboxylate;ethyl (3R,5R)-5-sulfamoylpiperidine-3-carboxylate;ethyl (3S,5S)-5-sulfamoylpiperidine-3-carboxylate;ethyl (3R,5S)-5-sulfamoylpiperidine-3-carboxylate?
acetic acid;ethyl (3S,5R)-5-sulfamoylpiperidine-3-carboxylate;ethyl (3R,5R)-5-sulfamoylpiperidine-3-carboxylate;ethyl (3S,5S)-5-sulfamoylpiperidine-3-carboxylate;ethyl (3R,5S)-5-sulfamoylpiperidine-3-carboxylate has a molecular weight of 1185.38 g/mol, XLogP of -4.37, 12 rotatable bonds, 12 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;ethyl (3S,5R)-5-sulfamoylpiperidine-3-carboxylate;ethyl (3R,5R)-5-sulfamoylpiperidine-3-carboxylate;ethyl (3S,5S)-5-sulfamoylpiperidine-3-carboxylate;ethyl (3R,5S)-5-sulfamoylpiperidine-3-carboxylate is sourced from PubChem (CID 161202360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).