pentan-2-yl 4-amino-1-methylpyrrole-2-carboxylate

C11H18N2O2 — CID 102983089

IUPACpentan-2-yl 4-amino-1-methylpyrrole-2-carboxylate
SMILESCCCC(C)OC(=O)c1cc(N)cn1C
InChIInChI=1S/C11H18N2O2/c1-4-5-8(2)15-11(14)10-6-9(12)7-13(10)3/h6-8H,4-5,12H2,1-3H3
InChIKeyAQXBOBCIIMHQNO-UHFFFAOYSA-N
MW210.28 g/mol
LogP1.95
Rot. Bonds4

About pentan-2-yl 4-amino-1-methylpyrrole-2-carboxylate

pentan-2-yl 4-amino-1-methylpyrrole-2-carboxylate (PubChem CID 102983089) has the molecular formula C11H18N2O2 and a molecular weight of 210.28 g/mol. Its IUPAC name is pentan-2-yl 4-amino-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Namepentan-2-yl 4-amino-1-methylpyrrole-2-carboxylate
PubChem CID102983089
Molecular FormulaC11H18N2O2
Molecular Weight210.28 g/mol
Exact Mass210.14
IUPAC Namepentan-2-yl 4-amino-1-methylpyrrole-2-carboxylate
SMILESCCCC(C)OC(=O)c1cc(N)cn1C
InChIInChI=1S/C11H18N2O2/c1-4-5-8(2)15-11(14)10-6-9(12)7-13(10)3/h6-8H,4-5,12H2,1-3H3
InChIKeyAQXBOBCIIMHQNO-UHFFFAOYSA-N
XLogP1.95
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of pentan-2-yl 4-amino-1-methylpyrrole-2-carboxylate?
The IUPAC name of pentan-2-yl 4-amino-1-methylpyrrole-2-carboxylate (CID 102983089) is pentan-2-yl 4-amino-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for pentan-2-yl 4-amino-1-methylpyrrole-2-carboxylate?
The canonical SMILES for pentan-2-yl 4-amino-1-methylpyrrole-2-carboxylate is CCCC(C)OC(=O)c1cc(N)cn1C.
What is the InChIKey of pentan-2-yl 4-amino-1-methylpyrrole-2-carboxylate?
The InChIKey is AQXBOBCIIMHQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2/c1-4-5-8(2)15-11(14)10-6-9(12)7-13(10)3/h6-8H,4-5,12H2,1-3H3.
What are the key properties of pentan-2-yl 4-amino-1-methylpyrrole-2-carboxylate?
pentan-2-yl 4-amino-1-methylpyrrole-2-carboxylate has a molecular weight of 210.28 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-2-yl 4-amino-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 102983089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).