2-O-[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

C16H21N3O6 — CID 7634308

IUPAC2-O-[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)NC(=O)NC2CC2)c1C
InChIInChI=1S/C16H21N3O6/c1-4-24-14(21)12-8(2)13(17-9(12)3)15(22)25-7-11(20)19-16(23)18-10-5-6-10/h10,17H,4-7H2,1-3H3,(H2,18,19,20,23)
InChIKeyDVBDTIAVCLNLAV-UHFFFAOYSA-N
MW351.36 g/mol
LogP0.95
Rot. Bonds6

About 2-O-[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

2-O-[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 7634308) has the molecular formula C16H21N3O6 and a molecular weight of 351.36 g/mol. Its IUPAC name is 2-O-[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID7634308
Molecular FormulaC16H21N3O6
Molecular Weight351.36 g/mol
Exact Mass351.14
IUPAC Name2-O-[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)NC(=O)NC2CC2)c1C
InChIInChI=1S/C16H21N3O6/c1-4-24-14(21)12-8(2)13(17-9(12)3)15(22)25-7-11(20)19-16(23)18-10-5-6-10/h10,17H,4-7H2,1-3H3,(H2,18,19,20,23)
InChIKeyDVBDTIAVCLNLAV-UHFFFAOYSA-N
XLogP0.95
TPSA126.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-O-[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate with MolForge

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Related Compounds

ethyl 5-(cyclopropylcarbamoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 17411722
4-O-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 3634397
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 7277413
4-O-[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7278741
ethyl 5-[4-[2-(cyclopropylamino)-2-oxoethyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 50787451
2-O-[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7634303
2-O-ethyl 4-O-[2-(2-methylpropylamino)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2704564
2-O-[2-(1-adamantyl)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7634317
[2-oxo-2-(propylcarbamoylamino)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 3908595
2-O-ethyl 4-O-[2-(4-methoxyanilino)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2601285
4-O-ethyl 2-O-[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7278346
4-O-[2-(diethylamino)-2-oxoethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2601203

Frequently Asked Questions

What is the IUPAC name of 2-O-[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of 2-O-[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (CID 7634308) is 2-O-[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for 2-O-[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for 2-O-[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)NC(=O)NC2CC2)c1C.
What is the InChIKey of 2-O-[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is DVBDTIAVCLNLAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O6/c1-4-24-14(21)12-8(2)13(17-9(12)3)15(22)25-7-11(20)19-16(23)18-10-5-6-10/h10,17H,4-7H2,1-3H3,(H2,18,19,20,23).
What are the key properties of 2-O-[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
2-O-[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 351.36 g/mol, XLogP of 0.95, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 7634308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).