tert-butyl N-[3,4-dihydroxy-4-(4-oxo-1H-pyridin-2-yl)butyl]carbamate

C14H22N2O5 — CID 171884346

IUPACtert-butyl N-[3,4-dihydroxy-4-(4-oxo-1H-pyridin-2-yl)butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(O)C(O)c1cc(=O)cc[nH]1
InChIInChI=1S/C14H22N2O5/c1-14(2,3)21-13(20)16-7-5-11(18)12(19)10-8-9(17)4-6-15-10/h4,6,8,11-12,18-19H,5,7H2,1-3H3,(H,15,17)(H,16,20)
InChIKeyJLSNOHKHWNORSF-UHFFFAOYSA-N
MW298.34 g/mol
LogP0.68
Rot. Bonds5

About tert-butyl N-[3,4-dihydroxy-4-(4-oxo-1H-pyridin-2-yl)butyl]carbamate

tert-butyl N-[3,4-dihydroxy-4-(4-oxo-1H-pyridin-2-yl)butyl]carbamate (PubChem CID 171884346) has the molecular formula C14H22N2O5 and a molecular weight of 298.34 g/mol. Its IUPAC name is tert-butyl N-[3,4-dihydroxy-4-(4-oxo-1H-pyridin-2-yl)butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3,4-dihydroxy-4-(4-oxo-1H-pyridin-2-yl)butyl]carbamate
PubChem CID171884346
Molecular FormulaC14H22N2O5
Molecular Weight298.34 g/mol
Exact Mass298.15
IUPAC Nametert-butyl N-[3,4-dihydroxy-4-(4-oxo-1H-pyridin-2-yl)butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(O)C(O)c1cc(=O)cc[nH]1
InChIInChI=1S/C14H22N2O5/c1-14(2,3)21-13(20)16-7-5-11(18)12(19)10-8-9(17)4-6-15-10/h4,6,8,11-12,18-19H,5,7H2,1-3H3,(H,15,17)(H,16,20)
InChIKeyJLSNOHKHWNORSF-UHFFFAOYSA-N
XLogP0.68
TPSA111.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 50.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[4-(3,5-dimethylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884388
tert-butyl N-[3,4-dihydroxy-4-(5-methyl-2-oxo-1H-pyridin-3-yl)butyl]carbamate
CID 171884635
tert-butyl N-[3,4-dihydroxy-4-(2-methyl-1H-imidazol-5-yl)butyl]carbamate
CID 171884245
tert-butyl N-[3,4-dihydroxy-4-(4-propan-2-ylphenyl)butyl]carbamate
CID 171884677
tert-butyl N-[3,4-dihydroxy-4-(4-hydroxyphenyl)butyl]carbamate
CID 171884279
tert-butyl N-[3,4-dihydroxy-4-(4-hydroxy-2-methylphenyl)butyl]carbamate
CID 171884463
4-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-methoxybenzoic acid
CID 171885445
tert-butyl N-[4-[4-fluoro-3-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171884743
tert-butyl N-[3,4-dihydroxy-4-(5-methylthiophen-2-yl)butyl]carbamate
CID 171884233
tert-butyl N-[4-(4-fluoro-2,6-dimethylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884674
tert-butyl N-[4-(3-acetylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884764
tert-butyl N-[4-(5-amino-2-chlorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171884532

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3,4-dihydroxy-4-(4-oxo-1H-pyridin-2-yl)butyl]carbamate?
The IUPAC name of tert-butyl N-[3,4-dihydroxy-4-(4-oxo-1H-pyridin-2-yl)butyl]carbamate (CID 171884346) is tert-butyl N-[3,4-dihydroxy-4-(4-oxo-1H-pyridin-2-yl)butyl]carbamate.
What is the SMILES notation for tert-butyl N-[3,4-dihydroxy-4-(4-oxo-1H-pyridin-2-yl)butyl]carbamate?
The canonical SMILES for tert-butyl N-[3,4-dihydroxy-4-(4-oxo-1H-pyridin-2-yl)butyl]carbamate is CC(C)(C)OC(=O)NCCC(O)C(O)c1cc(=O)cc[nH]1.
What is the InChIKey of tert-butyl N-[3,4-dihydroxy-4-(4-oxo-1H-pyridin-2-yl)butyl]carbamate?
The InChIKey is JLSNOHKHWNORSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O5/c1-14(2,3)21-13(20)16-7-5-11(18)12(19)10-8-9(17)4-6-15-10/h4,6,8,11-12,18-19H,5,7H2,1-3H3,(H,15,17)(H,16,20).
What are the key properties of tert-butyl N-[3,4-dihydroxy-4-(4-oxo-1H-pyridin-2-yl)butyl]carbamate?
tert-butyl N-[3,4-dihydroxy-4-(4-oxo-1H-pyridin-2-yl)butyl]carbamate has a molecular weight of 298.34 g/mol, XLogP of 0.68, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3,4-dihydroxy-4-(4-oxo-1H-pyridin-2-yl)butyl]carbamate is sourced from PubChem (CID 171884346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).