2-[4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]anilino]ethanesulfonic acid

C18H28N2O5S — CID 174996743

IUPAC2-[4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]anilino]ethanesulfonic acid
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](c2ccc(NCCS(=O)(=O)O)cc2)C1
InChIInChI=1S/C18H28N2O5S/c1-18(2,3)25-17(21)20-11-4-5-15(13-20)14-6-8-16(9-7-14)19-10-12-26(22,23)24/h6-9,15,19H,4-5,10-13H2,1-3H3,(H,22,23,24)/t15-/m1/s1
InChIKeyJYGAUVLQKPOEQJ-OAHLLOKOSA-N
MW384.50 g/mol
LogP3.10
Rot. Bonds5

About 2-[4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]anilino]ethanesulfonic acid

2-[4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]anilino]ethanesulfonic acid (PubChem CID 174996743) has the molecular formula C18H28N2O5S and a molecular weight of 384.50 g/mol. Its IUPAC name is 2-[4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]anilino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]anilino]ethanesulfonic acid
PubChem CID174996743
Molecular FormulaC18H28N2O5S
Molecular Weight384.50 g/mol
Exact Mass384.17
IUPAC Name2-[4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]anilino]ethanesulfonic acid
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](c2ccc(NCCS(=O)(=O)O)cc2)C1
InChIInChI=1S/C18H28N2O5S/c1-18(2,3)25-17(21)20-11-4-5-15(13-20)14-6-8-16(9-7-14)19-10-12-26(22,23)24/h6-9,15,19H,4-5,10-13H2,1-3H3,(H,22,23,24)/t15-/m1/s1
InChIKeyJYGAUVLQKPOEQJ-OAHLLOKOSA-N
XLogP3.10
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[4-(2,3-dihydroxypropylamino)phenyl]piperidine-1-carboxylate
CID 168597426
tert-butyl 3-[4-[(4-methylphenyl)sulfonylamino]phenyl]piperidine-1-carboxylate
CID 169370645
tert-butyl 3-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxylate
CID 168512802
tert-butyl 3-phenylpiperidine-1-carboxylate
CID 57440165
tert-butyl 3-[4-(methylamino)phenyl]pyrrolidine-1-carboxylate
CID 58315636
tert-butyl 3-pyridin-4-ylpiperidine-1-carboxylate
CID 164734560
tert-butyl 3-[4-(2-methoxy-2-oxoethoxy)phenyl]piperidine-1-carboxylate
CID 139730433
tert-butyl 3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate
CID 150678956
tert-butyl 3-[3-(methanesulfonamido)phenyl]piperidine-1-carboxylate
CID 174864057
tert-butyl 3-(4-tert-butylphenyl)pyrrolidine-1-carboxylate
CID 169495150
tert-butyl 3-(3-phenylazepane-1-carbonyl)piperidine-1-carboxylate
CID 121146182
tert-butyl (3S)-3-[4-[(3-carbamoyl-2-nitrophenyl)methylamino]phenyl]piperidine-1-carboxylate
CID 171776278

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]anilino]ethanesulfonic acid?
The IUPAC name of 2-[4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]anilino]ethanesulfonic acid (CID 174996743) is 2-[4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]anilino]ethanesulfonic acid.
What is the SMILES notation for 2-[4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]anilino]ethanesulfonic acid?
The canonical SMILES for 2-[4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]anilino]ethanesulfonic acid is CC(C)(C)OC(=O)N1CCC[C@@H](c2ccc(NCCS(=O)(=O)O)cc2)C1.
What is the InChIKey of 2-[4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]anilino]ethanesulfonic acid?
The InChIKey is JYGAUVLQKPOEQJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H28N2O5S/c1-18(2,3)25-17(21)20-11-4-5-15(13-20)14-6-8-16(9-7-14)19-10-12-26(22,23)24/h6-9,15,19H,4-5,10-13H2,1-3H3,(H,22,23,24)/t15-/m1/s1.
What are the key properties of 2-[4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]anilino]ethanesulfonic acid?
2-[4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]anilino]ethanesulfonic acid has a molecular weight of 384.50 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]anilino]ethanesulfonic acid is sourced from PubChem (CID 174996743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).