2-[(3R)-4-ethoxycarbonyl-1,5-dimethyl-2-oxo-3H-pyrrol-3-yl]acetate

C11H14NO5- — CID 6589481

IUPAC2-[(3R)-4-ethoxycarbonyl-1,5-dimethyl-2-oxo-3H-pyrrol-3-yl]acetate
SMILESCCOC(=O)C1=C(C)N(C)C(=O)[C@@H]1CC(=O)[O-]
InChIInChI=1S/C11H15NO5/c1-4-17-11(16)9-6(2)12(3)10(15)7(9)5-8(13)14/h7H,4-5H2,1-3H3,(H,13,14)/p-1/t7-/m1/s1
InChIKeyMAVRQWRDRQLIBK-SSDOTTSWSA-M
MW240.23 g/mol
LogP-0.95
Rot. Bonds4

About 2-[(3R)-4-ethoxycarbonyl-1,5-dimethyl-2-oxo-3H-pyrrol-3-yl]acetate

2-[(3R)-4-ethoxycarbonyl-1,5-dimethyl-2-oxo-3H-pyrrol-3-yl]acetate (PubChem CID 6589481) has the molecular formula C11H14NO5- and a molecular weight of 240.23 g/mol. Its IUPAC name is 2-[(3R)-4-ethoxycarbonyl-1,5-dimethyl-2-oxo-3H-pyrrol-3-yl]acetate.

Molecular Properties

Compound Name2-[(3R)-4-ethoxycarbonyl-1,5-dimethyl-2-oxo-3H-pyrrol-3-yl]acetate
PubChem CID6589481
Molecular FormulaC11H14NO5-
Molecular Weight240.23 g/mol
Exact Mass240.09
IUPAC Name2-[(3R)-4-ethoxycarbonyl-1,5-dimethyl-2-oxo-3H-pyrrol-3-yl]acetate
SMILESCCOC(=O)C1=C(C)N(C)C(=O)[C@@H]1CC(=O)[O-]
InChIInChI=1S/C11H15NO5/c1-4-17-11(16)9-6(2)12(3)10(15)7(9)5-8(13)14/h7H,4-5H2,1-3H3,(H,13,14)/p-1/t7-/m1/s1
InChIKeyMAVRQWRDRQLIBK-SSDOTTSWSA-M
XLogP-0.95
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.23
LogP ≤ 5-0.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3,4-dimethyl-2-oxo-6-(2-oxopropyl)-1,6-dihydropyrimidine-5-carboxylate
CID 102155559
2-[(3S)-4-ethoxycarbonyl-5-methyl-2-oxo-1-phenyl-3H-pyrrol-3-yl]acetic acid
CID 776681
ethyl (6S)-3,4-dimethyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 721516
ethyl 3-methyl-2,4-dioxo-3-azabicyclo[3.2.0]hept-6-ene-6-carboxylate
CID 171118014
ethyl 1-benzyl-3-(2-methoxy-2-oxoethyl)-5-methyl-2-oxo-3H-pyrrole-4-carboxylate
CID 2784616
ethyl (6R)-6-(2-bromophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 9449390
CID 135044135
CID 135044135
ethyl 6-(5-bromothiophen-2-yl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 17469868
ethyl 6-(2-methoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2864928
ethyl 3,4-dimethyl-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 5205923
ethyl 5-fluoro-1,6-dimethyl-2,4-dioxopyridine-3-carboxylate
CID 91567875
ethyl (6S)-3,4-dimethyl-2-oxo-6-pyridin-3-yl-1,6-dihydropyrimidine-5-carboxylate
CID 40553101

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-4-ethoxycarbonyl-1,5-dimethyl-2-oxo-3H-pyrrol-3-yl]acetate?
The IUPAC name of 2-[(3R)-4-ethoxycarbonyl-1,5-dimethyl-2-oxo-3H-pyrrol-3-yl]acetate (CID 6589481) is 2-[(3R)-4-ethoxycarbonyl-1,5-dimethyl-2-oxo-3H-pyrrol-3-yl]acetate.
What is the SMILES notation for 2-[(3R)-4-ethoxycarbonyl-1,5-dimethyl-2-oxo-3H-pyrrol-3-yl]acetate?
The canonical SMILES for 2-[(3R)-4-ethoxycarbonyl-1,5-dimethyl-2-oxo-3H-pyrrol-3-yl]acetate is CCOC(=O)C1=C(C)N(C)C(=O)[C@@H]1CC(=O)[O-].
What is the InChIKey of 2-[(3R)-4-ethoxycarbonyl-1,5-dimethyl-2-oxo-3H-pyrrol-3-yl]acetate?
The InChIKey is MAVRQWRDRQLIBK-SSDOTTSWSA-M. The full InChI is InChI=1S/C11H15NO5/c1-4-17-11(16)9-6(2)12(3)10(15)7(9)5-8(13)14/h7H,4-5H2,1-3H3,(H,13,14)/p-1/t7-/m1/s1.
What are the key properties of 2-[(3R)-4-ethoxycarbonyl-1,5-dimethyl-2-oxo-3H-pyrrol-3-yl]acetate?
2-[(3R)-4-ethoxycarbonyl-1,5-dimethyl-2-oxo-3H-pyrrol-3-yl]acetate has a molecular weight of 240.23 g/mol, XLogP of -0.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-4-ethoxycarbonyl-1,5-dimethyl-2-oxo-3H-pyrrol-3-yl]acetate is sourced from PubChem (CID 6589481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).