[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate

C13H17ClN2O5 — CID 18122897

IUPAC[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)CCCNC(=O)COC(=O)c1cc(Cl)c[nH]1
InChIInChI=1S/C13H17ClN2O5/c1-2-20-12(18)4-3-5-15-11(17)8-21-13(19)10-6-9(14)7-16-10/h6-7,16H,2-5,8H2,1H3,(H,15,17)
InChIKeyJYXULQUDRUVZDI-UHFFFAOYSA-N
MW316.74 g/mol
LogP1.28
Rot. Bonds8

About [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate

[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate (PubChem CID 18122897) has the molecular formula C13H17ClN2O5 and a molecular weight of 316.74 g/mol. Its IUPAC name is [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate
PubChem CID18122897
Molecular FormulaC13H17ClN2O5
Molecular Weight316.74 g/mol
Exact Mass316.08
IUPAC Name[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)CCCNC(=O)COC(=O)c1cc(Cl)c[nH]1
InChIInChI=1S/C13H17ClN2O5/c1-2-20-12(18)4-3-5-15-11(17)8-21-13(19)10-6-9(14)7-16-10/h6-7,16H,2-5,8H2,1H3,(H,15,17)
InChIKeyJYXULQUDRUVZDI-UHFFFAOYSA-N
XLogP1.28
TPSA97.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.74
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate
CID 18123042
2-O-[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56504972
ethyl 4-[[2-[2-(4-chloro-2-methylphenoxy)acetyl]oxyacetyl]amino]butanoate
CID 29155553
[2-(cyclohexylmethylamino)-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate
CID 18122851
[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 2605977
[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 2407873
ethyl 4-[[2-(3,4-dimethylphenoxy)acetyl]amino]butanoate
CID 60624626
[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 4-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
CID 27704396
[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate
CID 16528439
ethyl 4-[(5-chloro-2-methylbenzoyl)amino]butanoate
CID 113329829
[2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate
CID 9342399
[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 5-nitro-1-benzothiophene-2-carboxylate
CID 30827243

Frequently Asked Questions

What is the IUPAC name of [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate?
The IUPAC name of [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate (CID 18122897) is [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate?
The canonical SMILES for [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate is CCOC(=O)CCCNC(=O)COC(=O)c1cc(Cl)c[nH]1.
What is the InChIKey of [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate?
The InChIKey is JYXULQUDRUVZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O5/c1-2-20-12(18)4-3-5-15-11(17)8-21-13(19)10-6-9(14)7-16-10/h6-7,16H,2-5,8H2,1H3,(H,15,17).
What are the key properties of [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate?
[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate has a molecular weight of 316.74 g/mol, XLogP of 1.28, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 18122897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).