tert-butyl N-(2,5-dihydroxy-1H-pyrrol-3-yl)carbamate

C9H14N2O4 — CID 54318666

IUPACtert-butyl N-(2,5-dihydroxy-1H-pyrrol-3-yl)carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(O)[nH]c1O
InChIInChI=1S/C9H14N2O4/c1-9(2,3)15-8(14)10-5-4-6(12)11-7(5)13/h4,11-13H,1-3H3,(H,10,14)
InChIKeySQAYNZXDOHNDIY-UHFFFAOYSA-N
MW214.22 g/mol
LogP1.77
Rot. Bonds1

About tert-butyl N-(2,5-dihydroxy-1H-pyrrol-3-yl)carbamate

tert-butyl N-(2,5-dihydroxy-1H-pyrrol-3-yl)carbamate (PubChem CID 54318666) has the molecular formula C9H14N2O4 and a molecular weight of 214.22 g/mol. Its IUPAC name is tert-butyl N-(2,5-dihydroxy-1H-pyrrol-3-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(2,5-dihydroxy-1H-pyrrol-3-yl)carbamate
PubChem CID54318666
Molecular FormulaC9H14N2O4
Molecular Weight214.22 g/mol
Exact Mass214.10
IUPAC Nametert-butyl N-(2,5-dihydroxy-1H-pyrrol-3-yl)carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(O)[nH]c1O
InChIInChI=1S/C9H14N2O4/c1-9(2,3)15-8(14)10-5-4-6(12)11-7(5)13/h4,11-13H,1-3H3,(H,10,14)
InChIKeySQAYNZXDOHNDIY-UHFFFAOYSA-N
XLogP1.77
TPSA94.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 51.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2,5-dihydroxy-1H-pyrrol-3-yl)carbamate?
The IUPAC name of tert-butyl N-(2,5-dihydroxy-1H-pyrrol-3-yl)carbamate (CID 54318666) is tert-butyl N-(2,5-dihydroxy-1H-pyrrol-3-yl)carbamate.
What is the SMILES notation for tert-butyl N-(2,5-dihydroxy-1H-pyrrol-3-yl)carbamate?
The canonical SMILES for tert-butyl N-(2,5-dihydroxy-1H-pyrrol-3-yl)carbamate is CC(C)(C)OC(=O)Nc1cc(O)[nH]c1O.
What is the InChIKey of tert-butyl N-(2,5-dihydroxy-1H-pyrrol-3-yl)carbamate?
The InChIKey is SQAYNZXDOHNDIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O4/c1-9(2,3)15-8(14)10-5-4-6(12)11-7(5)13/h4,11-13H,1-3H3,(H,10,14).
What are the key properties of tert-butyl N-(2,5-dihydroxy-1H-pyrrol-3-yl)carbamate?
tert-butyl N-(2,5-dihydroxy-1H-pyrrol-3-yl)carbamate has a molecular weight of 214.22 g/mol, XLogP of 1.77, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2,5-dihydroxy-1H-pyrrol-3-yl)carbamate is sourced from PubChem (CID 54318666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).