tert-butyl N-(1,3-dihydroxy-1-pyridin-3-ylpropan-2-yl)carbamate

C13H20N2O4 — CID 127266400

IUPACtert-butyl N-(1,3-dihydroxy-1-pyridin-3-ylpropan-2-yl)carbamate
SMILESCC(C)(C)OC(=O)NC(CO)C(O)c1cccnc1
InChIInChI=1S/C13H20N2O4/c1-13(2,3)19-12(18)15-10(8-16)11(17)9-5-4-6-14-7-9/h4-7,10-11,16-17H,8H2,1-3H3,(H,15,18)
InChIKeyJMZIPTNZXSFSBX-UHFFFAOYSA-N
MW268.31 g/mol
LogP1.00
Rot. Bonds4

About tert-butyl N-(1,3-dihydroxy-1-pyridin-3-ylpropan-2-yl)carbamate

tert-butyl N-(1,3-dihydroxy-1-pyridin-3-ylpropan-2-yl)carbamate (PubChem CID 127266400) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is tert-butyl N-(1,3-dihydroxy-1-pyridin-3-ylpropan-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(1,3-dihydroxy-1-pyridin-3-ylpropan-2-yl)carbamate
PubChem CID127266400
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Nametert-butyl N-(1,3-dihydroxy-1-pyridin-3-ylpropan-2-yl)carbamate
SMILESCC(C)(C)OC(=O)NC(CO)C(O)c1cccnc1
InChIInChI=1S/C13H20N2O4/c1-13(2,3)19-12(18)15-10(8-16)11(17)9-5-4-6-14-7-9/h4-7,10-11,16-17H,8H2,1-3H3,(H,15,18)
InChIKeyJMZIPTNZXSFSBX-UHFFFAOYSA-N
XLogP1.00
TPSA91.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1,3-dihydroxy-1-pyridin-3-ylpropan-2-yl)carbamate?
The IUPAC name of tert-butyl N-(1,3-dihydroxy-1-pyridin-3-ylpropan-2-yl)carbamate (CID 127266400) is tert-butyl N-(1,3-dihydroxy-1-pyridin-3-ylpropan-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-(1,3-dihydroxy-1-pyridin-3-ylpropan-2-yl)carbamate?
The canonical SMILES for tert-butyl N-(1,3-dihydroxy-1-pyridin-3-ylpropan-2-yl)carbamate is CC(C)(C)OC(=O)NC(CO)C(O)c1cccnc1.
What is the InChIKey of tert-butyl N-(1,3-dihydroxy-1-pyridin-3-ylpropan-2-yl)carbamate?
The InChIKey is JMZIPTNZXSFSBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-13(2,3)19-12(18)15-10(8-16)11(17)9-5-4-6-14-7-9/h4-7,10-11,16-17H,8H2,1-3H3,(H,15,18).
What are the key properties of tert-butyl N-(1,3-dihydroxy-1-pyridin-3-ylpropan-2-yl)carbamate?
tert-butyl N-(1,3-dihydroxy-1-pyridin-3-ylpropan-2-yl)carbamate has a molecular weight of 268.31 g/mol, XLogP of 1.00, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1,3-dihydroxy-1-pyridin-3-ylpropan-2-yl)carbamate is sourced from PubChem (CID 127266400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).