tert-butyl 3-hydroxy-2,3-dihydropyrrole-1-carboxylate

C9H15NO3 — CID 130130349

IUPACtert-butyl 3-hydroxy-2,3-dihydropyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C=CC(O)C1
InChIInChI=1S/C9H15NO3/c1-9(2,3)13-8(12)10-5-4-7(11)6-10/h4-5,7,11H,6H2,1-3H3
InChIKeyMBCGPMXBWVLHIG-UHFFFAOYSA-N
MW185.22 g/mol
LogP1.11
Rot. Bonds

About tert-butyl 3-hydroxy-2,3-dihydropyrrole-1-carboxylate

tert-butyl 3-hydroxy-2,3-dihydropyrrole-1-carboxylate (PubChem CID 130130349) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is tert-butyl 3-hydroxy-2,3-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-hydroxy-2,3-dihydropyrrole-1-carboxylate
PubChem CID130130349
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Nametert-butyl 3-hydroxy-2,3-dihydropyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C=CC(O)C1
InChIInChI=1S/C9H15NO3/c1-9(2,3)13-8(12)10-5-4-7(11)6-10/h4-5,7,11H,6H2,1-3H3
InChIKeyMBCGPMXBWVLHIG-UHFFFAOYSA-N
XLogP1.11
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-hydroxy-2,3-dihydropyrrole-1-carboxylate?
The IUPAC name of tert-butyl 3-hydroxy-2,3-dihydropyrrole-1-carboxylate (CID 130130349) is tert-butyl 3-hydroxy-2,3-dihydropyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-hydroxy-2,3-dihydropyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 3-hydroxy-2,3-dihydropyrrole-1-carboxylate is CC(C)(C)OC(=O)N1C=CC(O)C1.
What is the InChIKey of tert-butyl 3-hydroxy-2,3-dihydropyrrole-1-carboxylate?
The InChIKey is MBCGPMXBWVLHIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3/c1-9(2,3)13-8(12)10-5-4-7(11)6-10/h4-5,7,11H,6H2,1-3H3.
What are the key properties of tert-butyl 3-hydroxy-2,3-dihydropyrrole-1-carboxylate?
tert-butyl 3-hydroxy-2,3-dihydropyrrole-1-carboxylate has a molecular weight of 185.22 g/mol, XLogP of 1.11, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-hydroxy-2,3-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 130130349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).