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

C14H22N2O5 — CID 171884349

IUPACtert-butyl N-[3,4-dihydroxy-4-(4-oxo-1H-pyridin-3-yl)butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(O)C(O)c1c[nH]ccc1=O
InChIInChI=1S/C14H22N2O5/c1-14(2,3)21-13(20)16-7-5-11(18)12(19)9-8-15-6-4-10(9)17/h4,6,8,11-12,18-19H,5,7H2,1-3H3,(H,15,17)(H,16,20)
InChIKeyRDCBEUMWDKPSAM-UHFFFAOYSA-N
MW298.34 g/mol
LogP0.68
Rot. Bonds5

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

tert-butyl N-[3,4-dihydroxy-4-(4-oxo-1H-pyridin-3-yl)butyl]carbamate (PubChem CID 171884349) 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-3-yl)butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3,4-dihydroxy-4-(4-oxo-1H-pyridin-3-yl)butyl]carbamate
PubChem CID171884349
Molecular FormulaC14H22N2O5
Molecular Weight298.34 g/mol
Exact Mass298.15
IUPAC Nametert-butyl N-[3,4-dihydroxy-4-(4-oxo-1H-pyridin-3-yl)butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(O)C(O)c1c[nH]ccc1=O
InChIInChI=1S/C14H22N2O5/c1-14(2,3)21-13(20)16-7-5-11(18)12(19)9-8-15-6-4-10(9)17/h4,6,8,11-12,18-19H,5,7H2,1-3H3,(H,15,17)(H,16,20)
InChIKeyRDCBEUMWDKPSAM-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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3,4-dihydroxy-4-(4-oxo-1H-pyridin-3-yl)butyl]carbamate?
The IUPAC name of tert-butyl N-[3,4-dihydroxy-4-(4-oxo-1H-pyridin-3-yl)butyl]carbamate (CID 171884349) is tert-butyl N-[3,4-dihydroxy-4-(4-oxo-1H-pyridin-3-yl)butyl]carbamate.
What is the SMILES notation for tert-butyl N-[3,4-dihydroxy-4-(4-oxo-1H-pyridin-3-yl)butyl]carbamate?
The canonical SMILES for tert-butyl N-[3,4-dihydroxy-4-(4-oxo-1H-pyridin-3-yl)butyl]carbamate is CC(C)(C)OC(=O)NCCC(O)C(O)c1c[nH]ccc1=O.
What is the InChIKey of tert-butyl N-[3,4-dihydroxy-4-(4-oxo-1H-pyridin-3-yl)butyl]carbamate?
The InChIKey is RDCBEUMWDKPSAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O5/c1-14(2,3)21-13(20)16-7-5-11(18)12(19)9-8-15-6-4-10(9)17/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-3-yl)butyl]carbamate?
tert-butyl N-[3,4-dihydroxy-4-(4-oxo-1H-pyridin-3-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-3-yl)butyl]carbamate is sourced from PubChem (CID 171884349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).