ethyl 4-(1,3-diamino-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate

C12H19N3O3 — CID 170876022

IUPACethyl 4-(1,3-diamino-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(N)CC(N)=O)c1C
InChIInChI=1S/C12H19N3O3/c1-4-18-12(17)11-6(2)10(7(3)15-11)8(13)5-9(14)16/h8,15H,4-5,13H2,1-3H3,(H2,14,16)
InChIKeyNYWLKYREBWUMCO-UHFFFAOYSA-N
MW253.30 g/mol
LogP0.68
Rot. Bonds5

About ethyl 4-(1,3-diamino-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate

ethyl 4-(1,3-diamino-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 170876022) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is ethyl 4-(1,3-diamino-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(1,3-diamino-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID170876022
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Nameethyl 4-(1,3-diamino-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(N)CC(N)=O)c1C
InChIInChI=1S/C12H19N3O3/c1-4-18-12(17)11-6(2)10(7(3)15-11)8(13)5-9(14)16/h8,15H,4-5,13H2,1-3H3,(H2,14,16)
InChIKeyNYWLKYREBWUMCO-UHFFFAOYSA-N
XLogP0.68
TPSA111.20 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-2,3-dihydroxypropanoic acid
CID 170824878
ethyl 4-(3-cyano-1,2-dihydroxypropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 171901887
(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)thallium
CID 10951554
ethyl 4-[(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)sulfanyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 11451371
CID 171535763
CID 171535763
ethyl 4-(4-amino-4-oxobut-1-ynyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 170473946
ethyl 4-(2-amino-3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 170883304
(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)iminoazanide
CID 134836459
[2-(ethoxycarbonylamino)-2-oxoethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2663167
ethyl 4-(2-bromoacetyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 20624026
ethyl (4R)-6-[[4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carbonyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7915081
ethyl 4-(cyanomethylsulfamoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 81423317

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1,3-diamino-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-(1,3-diamino-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 170876022) is ethyl 4-(1,3-diamino-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-(1,3-diamino-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-(1,3-diamino-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(C(N)CC(N)=O)c1C.
What is the InChIKey of ethyl 4-(1,3-diamino-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is NYWLKYREBWUMCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-4-18-12(17)11-6(2)10(7(3)15-11)8(13)5-9(14)16/h8,15H,4-5,13H2,1-3H3,(H2,14,16).
What are the key properties of ethyl 4-(1,3-diamino-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 4-(1,3-diamino-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 253.30 g/mol, XLogP of 0.68, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1,3-diamino-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 170876022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).