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

C9H16N2O2 — CID 155896869

IUPACtert-butyl 3-amino-2,3-dihydropyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C=CC(N)C1
InChIInChI=1S/C9H16N2O2/c1-9(2,3)13-8(12)11-5-4-7(10)6-11/h4-5,7H,6,10H2,1-3H3
InChIKeyMSTTULLGZLZBHU-UHFFFAOYSA-N
MW184.24 g/mol
LogP1.08
Rot. Bonds

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

tert-butyl 3-amino-2,3-dihydropyrrole-1-carboxylate (PubChem CID 155896869) has the molecular formula C9H16N2O2 and a molecular weight of 184.24 g/mol. Its IUPAC name is tert-butyl 3-amino-2,3-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-amino-2,3-dihydropyrrole-1-carboxylate
PubChem CID155896869
Molecular FormulaC9H16N2O2
Molecular Weight184.24 g/mol
Exact Mass184.12
IUPAC Nametert-butyl 3-amino-2,3-dihydropyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C=CC(N)C1
InChIInChI=1S/C9H16N2O2/c1-9(2,3)13-8(12)11-5-4-7(10)6-11/h4-5,7H,6,10H2,1-3H3
InChIKeyMSTTULLGZLZBHU-UHFFFAOYSA-N
XLogP1.08
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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tert-butyl 4-amino-3-methyl-2,3-dihydropyrrole-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-amino-2,3-dihydropyrrole-1-carboxylate?
The IUPAC name of tert-butyl 3-amino-2,3-dihydropyrrole-1-carboxylate (CID 155896869) is tert-butyl 3-amino-2,3-dihydropyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-amino-2,3-dihydropyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 3-amino-2,3-dihydropyrrole-1-carboxylate is CC(C)(C)OC(=O)N1C=CC(N)C1.
What is the InChIKey of tert-butyl 3-amino-2,3-dihydropyrrole-1-carboxylate?
The InChIKey is MSTTULLGZLZBHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2/c1-9(2,3)13-8(12)11-5-4-7(10)6-11/h4-5,7H,6,10H2,1-3H3.
What are the key properties of tert-butyl 3-amino-2,3-dihydropyrrole-1-carboxylate?
tert-butyl 3-amino-2,3-dihydropyrrole-1-carboxylate has a molecular weight of 184.24 g/mol, XLogP of 1.08, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-amino-2,3-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 155896869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).