butoxycarbonyl 2-(3-amino-2-pyridinyl)ethanesulfonate

C12H18N2O5S — CID 174422554

IUPACbutoxycarbonyl 2-(3-amino-2-pyridinyl)ethanesulfonate
SMILESCCCCOC(=O)OS(=O)(=O)CCc1ncccc1N
InChIInChI=1S/C12H18N2O5S/c1-2-3-8-18-12(15)19-20(16,17)9-6-11-10(13)5-4-7-14-11/h4-5,7H,2-3,6,8-9,13H2,1H3
InChIKeyHPIRNKRHDLCUBO-UHFFFAOYSA-N
MW302.35 g/mol
LogP1.49
Rot. Bonds7

About butoxycarbonyl 2-(3-amino-2-pyridinyl)ethanesulfonate

butoxycarbonyl 2-(3-amino-2-pyridinyl)ethanesulfonate (PubChem CID 174422554) has the molecular formula C12H18N2O5S and a molecular weight of 302.35 g/mol. Its IUPAC name is butoxycarbonyl 2-(3-amino-2-pyridinyl)ethanesulfonate.

Molecular Properties

Compound Namebutoxycarbonyl 2-(3-amino-2-pyridinyl)ethanesulfonate
PubChem CID174422554
Molecular FormulaC12H18N2O5S
Molecular Weight302.35 g/mol
Exact Mass302.09
IUPAC Namebutoxycarbonyl 2-(3-amino-2-pyridinyl)ethanesulfonate
SMILESCCCCOC(=O)OS(=O)(=O)CCc1ncccc1N
InChIInChI=1S/C12H18N2O5S/c1-2-3-8-18-12(15)19-20(16,17)9-6-11-10(13)5-4-7-14-11/h4-5,7H,2-3,6,8-9,13H2,1H3
InChIKeyHPIRNKRHDLCUBO-UHFFFAOYSA-N
XLogP1.49
TPSA108.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-octylpyridin-3-amine
CID 23131469
2-(3-amino-2-pyridinyl)acetic acid
CID 12716519
butyl 3-bromopyridine-2-carboxylate
CID 107519649
butyl 2-chloropyridine-3-carboxylate
CID 11310412
butyl 2-[3-(aminomethyl)pyrrolo[2,3-b]pyridin-1-yl]acetate
CID 66415107
(2-aminophenyl) pentyl carbonate
CID 139745164
ethyl 2-(3-sulfamoyl-2-pyridinyl)acetate
CID 141212885
2-(ethoxymethyl)pyridin-3-amine
CID 18772079
2-(3-amino-2-pyridinyl)-1-phenylethanone
CID 90333679
ethyl 8-butoxyquinoline-5-carboxylate
CID 96709879
butyl 2-[3-(ethylaminomethyl)pyrrolo[2,3-b]pyridin-1-yl]acetate
CID 66411609
CID 22135188
CID 22135188

Frequently Asked Questions

What is the IUPAC name of butoxycarbonyl 2-(3-amino-2-pyridinyl)ethanesulfonate?
The IUPAC name of butoxycarbonyl 2-(3-amino-2-pyridinyl)ethanesulfonate (CID 174422554) is butoxycarbonyl 2-(3-amino-2-pyridinyl)ethanesulfonate.
What is the SMILES notation for butoxycarbonyl 2-(3-amino-2-pyridinyl)ethanesulfonate?
The canonical SMILES for butoxycarbonyl 2-(3-amino-2-pyridinyl)ethanesulfonate is CCCCOC(=O)OS(=O)(=O)CCc1ncccc1N.
What is the InChIKey of butoxycarbonyl 2-(3-amino-2-pyridinyl)ethanesulfonate?
The InChIKey is HPIRNKRHDLCUBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O5S/c1-2-3-8-18-12(15)19-20(16,17)9-6-11-10(13)5-4-7-14-11/h4-5,7H,2-3,6,8-9,13H2,1H3.
What are the key properties of butoxycarbonyl 2-(3-amino-2-pyridinyl)ethanesulfonate?
butoxycarbonyl 2-(3-amino-2-pyridinyl)ethanesulfonate has a molecular weight of 302.35 g/mol, XLogP of 1.49, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butoxycarbonyl 2-(3-amino-2-pyridinyl)ethanesulfonate is sourced from PubChem (CID 174422554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).