methyl 1-(carbamoylamino)-5-(2-methoxy-2-oxoethyl)-2-methyl-4-propylpyrrole-3-carboxylate

C14H21N3O5 — CID 135008858

IUPACmethyl 1-(carbamoylamino)-5-(2-methoxy-2-oxoethyl)-2-methyl-4-propylpyrrole-3-carboxylate
SMILESCCCc1c(C(=O)OC)c(C)n(NC(N)=O)c1CC(=O)OC
InChIInChI=1S/C14H21N3O5/c1-5-6-9-10(7-11(18)21-3)17(16-14(15)20)8(2)12(9)13(19)22-4/h5-7H2,1-4H3,(H3,15,16,20)
InChIKeyJASUAIMXWNGOGJ-UHFFFAOYSA-N
MW311.34 g/mol
LogP0.87
Rot. Bonds6

About methyl 1-(carbamoylamino)-5-(2-methoxy-2-oxoethyl)-2-methyl-4-propylpyrrole-3-carboxylate

methyl 1-(carbamoylamino)-5-(2-methoxy-2-oxoethyl)-2-methyl-4-propylpyrrole-3-carboxylate (PubChem CID 135008858) has the molecular formula C14H21N3O5 and a molecular weight of 311.34 g/mol. Its IUPAC name is methyl 1-(carbamoylamino)-5-(2-methoxy-2-oxoethyl)-2-methyl-4-propylpyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(carbamoylamino)-5-(2-methoxy-2-oxoethyl)-2-methyl-4-propylpyrrole-3-carboxylate
PubChem CID135008858
Molecular FormulaC14H21N3O5
Molecular Weight311.34 g/mol
Exact Mass311.15
IUPAC Namemethyl 1-(carbamoylamino)-5-(2-methoxy-2-oxoethyl)-2-methyl-4-propylpyrrole-3-carboxylate
SMILESCCCc1c(C(=O)OC)c(C)n(NC(N)=O)c1CC(=O)OC
InChIInChI=1S/C14H21N3O5/c1-5-6-9-10(7-11(18)21-3)17(16-14(15)20)8(2)12(9)13(19)22-4/h5-7H2,1-4H3,(H3,15,16,20)
InChIKeyJASUAIMXWNGOGJ-UHFFFAOYSA-N
XLogP0.87
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(carbamoylamino)-5-(2-methoxy-2-oxoethyl)-2-methyl-4-propylpyrrole-3-carboxylate?
The IUPAC name of methyl 1-(carbamoylamino)-5-(2-methoxy-2-oxoethyl)-2-methyl-4-propylpyrrole-3-carboxylate (CID 135008858) is methyl 1-(carbamoylamino)-5-(2-methoxy-2-oxoethyl)-2-methyl-4-propylpyrrole-3-carboxylate.
What is the SMILES notation for methyl 1-(carbamoylamino)-5-(2-methoxy-2-oxoethyl)-2-methyl-4-propylpyrrole-3-carboxylate?
The canonical SMILES for methyl 1-(carbamoylamino)-5-(2-methoxy-2-oxoethyl)-2-methyl-4-propylpyrrole-3-carboxylate is CCCc1c(C(=O)OC)c(C)n(NC(N)=O)c1CC(=O)OC.
What is the InChIKey of methyl 1-(carbamoylamino)-5-(2-methoxy-2-oxoethyl)-2-methyl-4-propylpyrrole-3-carboxylate?
The InChIKey is JASUAIMXWNGOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O5/c1-5-6-9-10(7-11(18)21-3)17(16-14(15)20)8(2)12(9)13(19)22-4/h5-7H2,1-4H3,(H3,15,16,20).
What are the key properties of methyl 1-(carbamoylamino)-5-(2-methoxy-2-oxoethyl)-2-methyl-4-propylpyrrole-3-carboxylate?
methyl 1-(carbamoylamino)-5-(2-methoxy-2-oxoethyl)-2-methyl-4-propylpyrrole-3-carboxylate has a molecular weight of 311.34 g/mol, XLogP of 0.87, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(carbamoylamino)-5-(2-methoxy-2-oxoethyl)-2-methyl-4-propylpyrrole-3-carboxylate is sourced from PubChem (CID 135008858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).