methyl 4-(1,3-diamino-3-oxopropyl)-1,2,5-trimethylpyrrole-3-carboxylate

C12H19N3O3 — CID 170876110

IUPACmethyl 4-(1,3-diamino-3-oxopropyl)-1,2,5-trimethylpyrrole-3-carboxylate
SMILESCOC(=O)c1c(C(N)CC(N)=O)c(C)n(C)c1C
InChIInChI=1S/C12H19N3O3/c1-6-10(8(13)5-9(14)16)11(12(17)18-4)7(2)15(6)3/h8H,5,13H2,1-4H3,(H2,14,16)
InChIKeyCPYBSDUPNQKVJV-UHFFFAOYSA-N
MW253.30 g/mol
LogP0.30
Rot. Bonds4

About methyl 4-(1,3-diamino-3-oxopropyl)-1,2,5-trimethylpyrrole-3-carboxylate

methyl 4-(1,3-diamino-3-oxopropyl)-1,2,5-trimethylpyrrole-3-carboxylate (PubChem CID 170876110) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is methyl 4-(1,3-diamino-3-oxopropyl)-1,2,5-trimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(1,3-diamino-3-oxopropyl)-1,2,5-trimethylpyrrole-3-carboxylate
PubChem CID170876110
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Namemethyl 4-(1,3-diamino-3-oxopropyl)-1,2,5-trimethylpyrrole-3-carboxylate
SMILESCOC(=O)c1c(C(N)CC(N)=O)c(C)n(C)c1C
InChIInChI=1S/C12H19N3O3/c1-6-10(8(13)5-9(14)16)11(12(17)18-4)7(2)15(6)3/h8H,5,13H2,1-4H3,(H2,14,16)
InChIKeyCPYBSDUPNQKVJV-UHFFFAOYSA-N
XLogP0.30
TPSA100.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(1,3-diamino-3-oxopropyl)-1,2,5-trimethylpyrrole-3-carboxylate?
The IUPAC name of methyl 4-(1,3-diamino-3-oxopropyl)-1,2,5-trimethylpyrrole-3-carboxylate (CID 170876110) is methyl 4-(1,3-diamino-3-oxopropyl)-1,2,5-trimethylpyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-(1,3-diamino-3-oxopropyl)-1,2,5-trimethylpyrrole-3-carboxylate?
The canonical SMILES for methyl 4-(1,3-diamino-3-oxopropyl)-1,2,5-trimethylpyrrole-3-carboxylate is COC(=O)c1c(C(N)CC(N)=O)c(C)n(C)c1C.
What is the InChIKey of methyl 4-(1,3-diamino-3-oxopropyl)-1,2,5-trimethylpyrrole-3-carboxylate?
The InChIKey is CPYBSDUPNQKVJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-6-10(8(13)5-9(14)16)11(12(17)18-4)7(2)15(6)3/h8H,5,13H2,1-4H3,(H2,14,16).
What are the key properties of methyl 4-(1,3-diamino-3-oxopropyl)-1,2,5-trimethylpyrrole-3-carboxylate?
methyl 4-(1,3-diamino-3-oxopropyl)-1,2,5-trimethylpyrrole-3-carboxylate has a molecular weight of 253.30 g/mol, XLogP of 0.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1,3-diamino-3-oxopropyl)-1,2,5-trimethylpyrrole-3-carboxylate is sourced from PubChem (CID 170876110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).