tert-butyl N-(3-hydroxy-5-oxo-2H-pyrrol-1-yl)carbamate

C9H14N2O4 — CID 162373517

IUPACtert-butyl N-(3-hydroxy-5-oxo-2H-pyrrol-1-yl)carbamate
SMILESCC(C)(C)OC(=O)NN1CC(O)=CC1=O
InChIInChI=1S/C9H14N2O4/c1-9(2,3)15-8(14)10-11-5-6(12)4-7(11)13/h4,12H,5H2,1-3H3,(H,10,14)
InChIKeyFBWQWSJUWYDEKN-UHFFFAOYSA-N
MW214.22 g/mol
LogP0.71
Rot. Bonds1

About tert-butyl N-(3-hydroxy-5-oxo-2H-pyrrol-1-yl)carbamate

tert-butyl N-(3-hydroxy-5-oxo-2H-pyrrol-1-yl)carbamate (PubChem CID 162373517) has the molecular formula C9H14N2O4 and a molecular weight of 214.22 g/mol. Its IUPAC name is tert-butyl N-(3-hydroxy-5-oxo-2H-pyrrol-1-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-hydroxy-5-oxo-2H-pyrrol-1-yl)carbamate
PubChem CID162373517
Molecular FormulaC9H14N2O4
Molecular Weight214.22 g/mol
Exact Mass214.10
IUPAC Nametert-butyl N-(3-hydroxy-5-oxo-2H-pyrrol-1-yl)carbamate
SMILESCC(C)(C)OC(=O)NN1CC(O)=CC1=O
InChIInChI=1S/C9H14N2O4/c1-9(2,3)15-8(14)10-11-5-6(12)4-7(11)13/h4,12H,5H2,1-3H3,(H,10,14)
InChIKeyFBWQWSJUWYDEKN-UHFFFAOYSA-N
XLogP0.71
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-hydroxy-5-oxo-2H-pyrrol-1-yl)carbamate?
The IUPAC name of tert-butyl N-(3-hydroxy-5-oxo-2H-pyrrol-1-yl)carbamate (CID 162373517) is tert-butyl N-(3-hydroxy-5-oxo-2H-pyrrol-1-yl)carbamate.
What is the SMILES notation for tert-butyl N-(3-hydroxy-5-oxo-2H-pyrrol-1-yl)carbamate?
The canonical SMILES for tert-butyl N-(3-hydroxy-5-oxo-2H-pyrrol-1-yl)carbamate is CC(C)(C)OC(=O)NN1CC(O)=CC1=O.
What is the InChIKey of tert-butyl N-(3-hydroxy-5-oxo-2H-pyrrol-1-yl)carbamate?
The InChIKey is FBWQWSJUWYDEKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O4/c1-9(2,3)15-8(14)10-11-5-6(12)4-7(11)13/h4,12H,5H2,1-3H3,(H,10,14).
What are the key properties of tert-butyl N-(3-hydroxy-5-oxo-2H-pyrrol-1-yl)carbamate?
tert-butyl N-(3-hydroxy-5-oxo-2H-pyrrol-1-yl)carbamate has a molecular weight of 214.22 g/mol, XLogP of 0.71, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-hydroxy-5-oxo-2H-pyrrol-1-yl)carbamate is sourced from PubChem (CID 162373517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).