[5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl] ethanesulfonate

C12H18N2O5S — CID 174776753

IUPAC[5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl] ethanesulfonate
SMILESCCS(=O)(=O)Oc1cncc(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C12H18N2O5S/c1-5-20(16,17)19-10-6-9(7-13-8-10)14-11(15)18-12(2,3)4/h6-8H,5H2,1-4H3,(H,14,15)
InChIKeyKOQDFSDUXPJOMW-UHFFFAOYSA-N
MW302.35 g/mol
LogP2.16
Rot. Bonds4

About [5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl] ethanesulfonate

[5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl] ethanesulfonate (PubChem CID 174776753) has the molecular formula C12H18N2O5S and a molecular weight of 302.35 g/mol. Its IUPAC name is [5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl] ethanesulfonate.

Molecular Properties

Compound Name[5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl] ethanesulfonate
PubChem CID174776753
Molecular FormulaC12H18N2O5S
Molecular Weight302.35 g/mol
Exact Mass302.09
IUPAC Name[5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl] ethanesulfonate
SMILESCCS(=O)(=O)Oc1cncc(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C12H18N2O5S/c1-5-20(16,17)19-10-6-9(7-13-8-10)14-11(15)18-12(2,3)4/h6-8H,5H2,1-4H3,(H,14,15)
InChIKeyKOQDFSDUXPJOMW-UHFFFAOYSA-N
XLogP2.16
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(5-hydroxy-3-pyridinyl)carbamate
CID 57421818
tert-butyl N-(5-trimethylstannyl-3-pyridinyl)carbamate
CID 131735483
methyl 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]acetate
CID 53401501
tert-butyl N-(3-ethoxyphenyl)carbamate
CID 17098158
[3-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] methanesulfonate
CID 90159633
tert-butyl N-(6-acetyl-5-chloro-3-pyridinyl)carbamate
CID 140703879
tert-butyl N-(2-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)carbamate
CID 123540990
tert-butyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]carbamate
CID 57416500
chloromethyl 2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate
CID 165441031
tert-butyl N-[5-(phenylmethoxycarbamoyl)-3-pyridinyl]carbamate
CID 164753912
3-[(2-methylpropan-2-yl)oxycarbonylamino]quinoline-7-carboxylic acid
CID 155896659
tert-butyl N-[4-chloro-3-(diethylcarbamoyl)phenyl]carbamate
CID 46831746

Frequently Asked Questions

What is the IUPAC name of [5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl] ethanesulfonate?
The IUPAC name of [5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl] ethanesulfonate (CID 174776753) is [5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl] ethanesulfonate.
What is the SMILES notation for [5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl] ethanesulfonate?
The canonical SMILES for [5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl] ethanesulfonate is CCS(=O)(=O)Oc1cncc(NC(=O)OC(C)(C)C)c1.
What is the InChIKey of [5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl] ethanesulfonate?
The InChIKey is KOQDFSDUXPJOMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O5S/c1-5-20(16,17)19-10-6-9(7-13-8-10)14-11(15)18-12(2,3)4/h6-8H,5H2,1-4H3,(H,14,15).
What are the key properties of [5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl] ethanesulfonate?
[5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl] ethanesulfonate has a molecular weight of 302.35 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl] ethanesulfonate is sourced from PubChem (CID 174776753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).