ethyl 2-methyl-4-(pent-4-ynoylamino)-1H-pyrrole-3-carboxylate

C13H16N2O3 — CID 114028551

IUPACethyl 2-methyl-4-(pent-4-ynoylamino)-1H-pyrrole-3-carboxylate
SMILESC#CCCC(=O)Nc1c[nH]c(C)c1C(=O)OCC
InChIInChI=1S/C13H16N2O3/c1-4-6-7-11(16)15-10-8-14-9(3)12(10)13(17)18-5-2/h1,8,14H,5-7H2,2-3H3,(H,15,16)
InChIKeyFMWDSRDTILNERE-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.85
Rot. Bonds5

About ethyl 2-methyl-4-(pent-4-ynoylamino)-1H-pyrrole-3-carboxylate

ethyl 2-methyl-4-(pent-4-ynoylamino)-1H-pyrrole-3-carboxylate (PubChem CID 114028551) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is ethyl 2-methyl-4-(pent-4-ynoylamino)-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-4-(pent-4-ynoylamino)-1H-pyrrole-3-carboxylate
PubChem CID114028551
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Nameethyl 2-methyl-4-(pent-4-ynoylamino)-1H-pyrrole-3-carboxylate
SMILESC#CCCC(=O)Nc1c[nH]c(C)c1C(=O)OCC
InChIInChI=1S/C13H16N2O3/c1-4-6-7-11(16)15-10-8-14-9(3)12(10)13(17)18-5-2/h1,8,14H,5-7H2,2-3H3,(H,15,16)
InChIKeyFMWDSRDTILNERE-UHFFFAOYSA-N
XLogP1.85
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-methyl-4-[(2,2,2-trifluoroacetyl)amino]-1H-pyrrole-3-carboxylate
CID 82881459
ethyl 2-methyl-4-[(2-thiophen-2-ylacetyl)amino]-1H-pyrrole-3-carboxylate
CID 82880240
ethyl 4-[(4-chlorobenzoyl)amino]-2-methyl-1H-pyrrole-3-carboxylate
CID 82877565
ethyl 2-methyl-4-[(5-methylthiophene-2-carbonyl)amino]-1H-pyrrole-3-carboxylate
CID 82880897
ethyl 2-methyl-4-(pyridazine-4-carbonylamino)-1H-pyrrole-3-carboxylate
CID 104669954
ethyl 4-[(2-bromobenzoyl)amino]-2-methyl-1H-pyrrole-3-carboxylate
CID 82876245
ethyl 4-(dimethylsulfamoylamino)-2-methyl-1H-pyrrole-3-carboxylate
CID 82880935
ethyl 4-[(4-chloropyridine-2-carbonyl)amino]-2-methyl-1H-pyrrole-3-carboxylate
CID 82877985
ethyl 2-methyl-4-[[(2R)-oxolane-2-carbonyl]amino]-1H-pyrrole-3-carboxylate
CID 104855956
ethyl 4-[(2-ethoxy-2-oxoethyl)sulfonylamino]-2-methyl-1H-pyrrole-3-carboxylate
CID 82877204
ethyl 4-[(6-chloropyridine-3-carbonyl)amino]-2-methyl-1H-pyrrole-3-carboxylate
CID 82877268
2-methyl-4-(nonanoylamino)-1H-pyrrole-3-carboxylic acid
CID 82880759

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-4-(pent-4-ynoylamino)-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2-methyl-4-(pent-4-ynoylamino)-1H-pyrrole-3-carboxylate (CID 114028551) is ethyl 2-methyl-4-(pent-4-ynoylamino)-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2-methyl-4-(pent-4-ynoylamino)-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2-methyl-4-(pent-4-ynoylamino)-1H-pyrrole-3-carboxylate is C#CCCC(=O)Nc1c[nH]c(C)c1C(=O)OCC.
What is the InChIKey of ethyl 2-methyl-4-(pent-4-ynoylamino)-1H-pyrrole-3-carboxylate?
The InChIKey is FMWDSRDTILNERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-4-6-7-11(16)15-10-8-14-9(3)12(10)13(17)18-5-2/h1,8,14H,5-7H2,2-3H3,(H,15,16).
What are the key properties of ethyl 2-methyl-4-(pent-4-ynoylamino)-1H-pyrrole-3-carboxylate?
ethyl 2-methyl-4-(pent-4-ynoylamino)-1H-pyrrole-3-carboxylate has a molecular weight of 248.28 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-4-(pent-4-ynoylamino)-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 114028551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).