tert-butyl N-[5-methoxy-2-(4-methylsulfonylbut-1-ynyl)-4-pyridinyl]carbamate

C16H22N2O5S — CID 155166502

IUPACtert-butyl N-[5-methoxy-2-(4-methylsulfonylbut-1-ynyl)-4-pyridinyl]carbamate
SMILESCOc1cnc(C#CCCS(C)(=O)=O)cc1NC(=O)OC(C)(C)C
InChIInChI=1S/C16H22N2O5S/c1-16(2,3)23-15(19)18-13-10-12(17-11-14(13)22-4)8-6-7-9-24(5,20)21/h10-11H,7,9H2,1-5H3,(H,17,18,19)
InChIKeyUUWDKMQYUIWACX-UHFFFAOYSA-N
MW354.43 g/mol
LogP2.22
Rot. Bonds4

About tert-butyl N-[5-methoxy-2-(4-methylsulfonylbut-1-ynyl)-4-pyridinyl]carbamate

tert-butyl N-[5-methoxy-2-(4-methylsulfonylbut-1-ynyl)-4-pyridinyl]carbamate (PubChem CID 155166502) has the molecular formula C16H22N2O5S and a molecular weight of 354.43 g/mol. Its IUPAC name is tert-butyl N-[5-methoxy-2-(4-methylsulfonylbut-1-ynyl)-4-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-methoxy-2-(4-methylsulfonylbut-1-ynyl)-4-pyridinyl]carbamate
PubChem CID155166502
Molecular FormulaC16H22N2O5S
Molecular Weight354.43 g/mol
Exact Mass354.12
IUPAC Nametert-butyl N-[5-methoxy-2-(4-methylsulfonylbut-1-ynyl)-4-pyridinyl]carbamate
SMILESCOc1cnc(C#CCCS(C)(=O)=O)cc1NC(=O)OC(C)(C)C
InChIInChI=1S/C16H22N2O5S/c1-16(2,3)23-15(19)18-13-10-12(17-11-14(13)22-4)8-6-7-9-24(5,20)21/h10-11H,7,9H2,1-5H3,(H,17,18,19)
InChIKeyUUWDKMQYUIWACX-UHFFFAOYSA-N
XLogP2.22
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[5-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]methyl acetate
CID 155114586
tert-butyl N-[5-ethoxy-2-[(2-methoxyacetyl)amino]-4-pyridinyl]carbamate
CID 170730862
tert-butyl N-(5-hydroxy-2-methoxyphenyl)carbamate
CID 152536591
tert-butyl N-[5-(hydroxymethyl)-2-methoxyphenyl]carbamate
CID 117236640
tert-butyl N-[4-methoxy-6-(methylcarbamoyl)-3-pyridinyl]carbamate
CID 178125649
2,4-dimethoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 45356710
tert-butyl N-(5-bromo-2-methoxyphenyl)carbamate;propane
CID 144536105
tert-butyl N-[5-(cyanomethyl)-2-methoxyphenyl]carbamate
CID 117410427
tert-butyl N-(5-formyl-3-methoxy-2-pyridinyl)carbamate
CID 118956788
2-[4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
CID 117451386
tert-butyl N-[5-[(E)-3-aminoprop-1-enyl]-2-methoxyphenyl]carbamate
CID 117446430
tert-butyl N-(4-aminopyrimidin-5-yl)carbamate
CID 45092116

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-methoxy-2-(4-methylsulfonylbut-1-ynyl)-4-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[5-methoxy-2-(4-methylsulfonylbut-1-ynyl)-4-pyridinyl]carbamate (CID 155166502) is tert-butyl N-[5-methoxy-2-(4-methylsulfonylbut-1-ynyl)-4-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-methoxy-2-(4-methylsulfonylbut-1-ynyl)-4-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[5-methoxy-2-(4-methylsulfonylbut-1-ynyl)-4-pyridinyl]carbamate is COc1cnc(C#CCCS(C)(=O)=O)cc1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[5-methoxy-2-(4-methylsulfonylbut-1-ynyl)-4-pyridinyl]carbamate?
The InChIKey is UUWDKMQYUIWACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5S/c1-16(2,3)23-15(19)18-13-10-12(17-11-14(13)22-4)8-6-7-9-24(5,20)21/h10-11H,7,9H2,1-5H3,(H,17,18,19).
What are the key properties of tert-butyl N-[5-methoxy-2-(4-methylsulfonylbut-1-ynyl)-4-pyridinyl]carbamate?
tert-butyl N-[5-methoxy-2-(4-methylsulfonylbut-1-ynyl)-4-pyridinyl]carbamate has a molecular weight of 354.43 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-methoxy-2-(4-methylsulfonylbut-1-ynyl)-4-pyridinyl]carbamate is sourced from PubChem (CID 155166502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).