(4-ethyl-1-methyl-5-oxo-2H-pyrrol-2-yl) 2,2-dimethylpropanoate

C12H19NO3 — CID 135170494

IUPAC(4-ethyl-1-methyl-5-oxo-2H-pyrrol-2-yl) 2,2-dimethylpropanoate
SMILESCCC1=CC(OC(=O)C(C)(C)C)N(C)C1=O
InChIInChI=1S/C12H19NO3/c1-6-8-7-9(13(5)10(8)14)16-11(15)12(2,3)4/h7,9H,6H2,1-5H3
InChIKeyNYOYNHBKJAAZNS-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.71
Rot. Bonds2

About (4-ethyl-1-methyl-5-oxo-2H-pyrrol-2-yl) 2,2-dimethylpropanoate

(4-ethyl-1-methyl-5-oxo-2H-pyrrol-2-yl) 2,2-dimethylpropanoate (PubChem CID 135170494) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is (4-ethyl-1-methyl-5-oxo-2H-pyrrol-2-yl) 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(4-ethyl-1-methyl-5-oxo-2H-pyrrol-2-yl) 2,2-dimethylpropanoate
PubChem CID135170494
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name(4-ethyl-1-methyl-5-oxo-2H-pyrrol-2-yl) 2,2-dimethylpropanoate
SMILESCCC1=CC(OC(=O)C(C)(C)C)N(C)C1=O
InChIInChI=1S/C12H19NO3/c1-6-8-7-9(13(5)10(8)14)16-11(15)12(2,3)4/h7,9H,6H2,1-5H3
InChIKeyNYOYNHBKJAAZNS-UHFFFAOYSA-N
XLogP1.71
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (E)-5-methyl-6-oxo-6-pyrrolidin-1-ylhex-2-enoate
CID 146168827
ethyl (Z)-5-(diethylamino)-4,4-difluoro-3-methyl-5-oxopent-2-enoate
CID 46914627
3-O-ethyl 1-O-prop-2-enyl (5S)-5-methyl-2,5-dihydropyrrole-1,3-dicarboxylate
CID 11075524
1-tert-Butyl 4-ethyl 3,6-dihydro-2H-pyridine-1,4-dicarboxylate
CID 11845064
Ethyl 1-ethoxycarbonyl-1,2,3,6-tetrahydropyridine-4-carboxylate
CID 12549670
ethyl (2E,6E,10E)-12-(diethylamino)-3,7,11-trimethyl-12-oxododeca-2,6,10-trienoate
CID 15069755
ethyl (2E,6E,10E)-12-(dipropylamino)-3,7,11-trimethyl-12-oxododeca-2,6,10-trienoate
CID 15069756
ethyl (2E,6E,10E)-3,7,11-trimethyl-12-oxo-12-pyrrolidin-1-yldodeca-2,6,10-trienoate
CID 15069758
ethyl (2E,6E,10E,14E,18E)-20-(diethylamino)-3,7,11,15,19-pentamethyl-20-oxoicosa-2,6,10,14,18-pentaenoate
CID 15069768
ethyl (2E,6E,10E,14E,18E)-3,7,11,15,19-pentamethyl-20-oxo-20-pyrrolidin-1-ylicosa-2,6,10,14,18-pentaenoate
CID 15069771
3-O-ethyl 1-O-prop-2-enyl 5-methyl-2,5-dihydropyrrole-1,3-dicarboxylate
CID 17857877
Tert-butyl 3-(2-ethoxy-2-oxoethylidene)pyrrolidine-1-carboxylate
CID 23080008

Frequently Asked Questions

What is the IUPAC name of (4-ethyl-1-methyl-5-oxo-2H-pyrrol-2-yl) 2,2-dimethylpropanoate?
The IUPAC name of (4-ethyl-1-methyl-5-oxo-2H-pyrrol-2-yl) 2,2-dimethylpropanoate (CID 135170494) is (4-ethyl-1-methyl-5-oxo-2H-pyrrol-2-yl) 2,2-dimethylpropanoate.
What is the SMILES notation for (4-ethyl-1-methyl-5-oxo-2H-pyrrol-2-yl) 2,2-dimethylpropanoate?
The canonical SMILES for (4-ethyl-1-methyl-5-oxo-2H-pyrrol-2-yl) 2,2-dimethylpropanoate is CCC1=CC(OC(=O)C(C)(C)C)N(C)C1=O.
What is the InChIKey of (4-ethyl-1-methyl-5-oxo-2H-pyrrol-2-yl) 2,2-dimethylpropanoate?
The InChIKey is NYOYNHBKJAAZNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-6-8-7-9(13(5)10(8)14)16-11(15)12(2,3)4/h7,9H,6H2,1-5H3.
What are the key properties of (4-ethyl-1-methyl-5-oxo-2H-pyrrol-2-yl) 2,2-dimethylpropanoate?
(4-ethyl-1-methyl-5-oxo-2H-pyrrol-2-yl) 2,2-dimethylpropanoate has a molecular weight of 225.29 g/mol, XLogP of 1.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethyl-1-methyl-5-oxo-2H-pyrrol-2-yl) 2,2-dimethylpropanoate is sourced from PubChem (CID 135170494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).