tert-butyl 4-amino-1H-pyrrole-2-carboxylate

C9H14N2O2 — CID 61310600

IUPACtert-butyl 4-amino-1H-pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)c1cc(N)c[nH]1
InChIInChI=1S/C9H14N2O2/c1-9(2,3)13-8(12)7-4-6(10)5-11-7/h4-5,11H,10H2,1-3H3
InChIKeyYZPNXLIDSPYZLQ-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.55
Rot. Bonds1

About tert-butyl 4-amino-1H-pyrrole-2-carboxylate

tert-butyl 4-amino-1H-pyrrole-2-carboxylate (PubChem CID 61310600) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is tert-butyl 4-amino-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-amino-1H-pyrrole-2-carboxylate
PubChem CID61310600
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Nametert-butyl 4-amino-1H-pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)c1cc(N)c[nH]1
InChIInChI=1S/C9H14N2O2/c1-9(2,3)13-8(12)7-4-6(10)5-11-7/h4-5,11H,10H2,1-3H3
InChIKeyYZPNXLIDSPYZLQ-UHFFFAOYSA-N
XLogP1.55
TPSA68.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-amino-1H-pyrrole-2-carboxylate?
The IUPAC name of tert-butyl 4-amino-1H-pyrrole-2-carboxylate (CID 61310600) is tert-butyl 4-amino-1H-pyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl 4-amino-1H-pyrrole-2-carboxylate?
The canonical SMILES for tert-butyl 4-amino-1H-pyrrole-2-carboxylate is CC(C)(C)OC(=O)c1cc(N)c[nH]1.
What is the InChIKey of tert-butyl 4-amino-1H-pyrrole-2-carboxylate?
The InChIKey is YZPNXLIDSPYZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-9(2,3)13-8(12)7-4-6(10)5-11-7/h4-5,11H,10H2,1-3H3.
What are the key properties of tert-butyl 4-amino-1H-pyrrole-2-carboxylate?
tert-butyl 4-amino-1H-pyrrole-2-carboxylate has a molecular weight of 182.22 g/mol, XLogP of 1.55, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-amino-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 61310600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).