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

C9H14FNO2 — CID 170545376

IUPACtert-butyl 3-fluoro-2,3-dihydropyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C=CC(F)C1
InChIInChI=1S/C9H14FNO2/c1-9(2,3)13-8(12)11-5-4-7(10)6-11/h4-5,7H,6H2,1-3H3
InChIKeyBUAUFJQKZYCTFK-UHFFFAOYSA-N
MW187.21 g/mol
LogP2.09
Rot. Bonds

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

tert-butyl 3-fluoro-2,3-dihydropyrrole-1-carboxylate (PubChem CID 170545376) has the molecular formula C9H14FNO2 and a molecular weight of 187.21 g/mol. Its IUPAC name is tert-butyl 3-fluoro-2,3-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-fluoro-2,3-dihydropyrrole-1-carboxylate
PubChem CID170545376
Molecular FormulaC9H14FNO2
Molecular Weight187.21 g/mol
Exact Mass187.10
IUPAC Nametert-butyl 3-fluoro-2,3-dihydropyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C=CC(F)C1
InChIInChI=1S/C9H14FNO2/c1-9(2,3)13-8(12)11-5-4-7(10)6-11/h4-5,7H,6H2,1-3H3
InChIKeyBUAUFJQKZYCTFK-UHFFFAOYSA-N
XLogP2.09
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.21
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-fluoro-2,3-dihydropyrrole-1-carboxylate?
The IUPAC name of tert-butyl 3-fluoro-2,3-dihydropyrrole-1-carboxylate (CID 170545376) is tert-butyl 3-fluoro-2,3-dihydropyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-fluoro-2,3-dihydropyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 3-fluoro-2,3-dihydropyrrole-1-carboxylate is CC(C)(C)OC(=O)N1C=CC(F)C1.
What is the InChIKey of tert-butyl 3-fluoro-2,3-dihydropyrrole-1-carboxylate?
The InChIKey is BUAUFJQKZYCTFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14FNO2/c1-9(2,3)13-8(12)11-5-4-7(10)6-11/h4-5,7H,6H2,1-3H3.
What are the key properties of tert-butyl 3-fluoro-2,3-dihydropyrrole-1-carboxylate?
tert-butyl 3-fluoro-2,3-dihydropyrrole-1-carboxylate has a molecular weight of 187.21 g/mol, XLogP of 2.09, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-fluoro-2,3-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 170545376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).