ethyl acetate;ethyl 3-amino-4-methyl-1H-pyrrole-2-carboxylate

C12H20N2O4 — CID 143058929

IUPACethyl acetate;ethyl 3-amino-4-methyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]cc(C)c1N.CCOC(C)=O
InChIInChI=1S/C8H12N2O2.C4H8O2/c1-3-12-8(11)7-6(9)5(2)4-10-7;1-3-6-4(2)5/h4,10H,3,9H2,1-2H3;3H2,1-2H3
InChIKeyKSSNJPQVDFZBHD-UHFFFAOYSA-N
MW256.30 g/mol
LogP1.65
Rot. Bonds3

About ethyl acetate;ethyl 3-amino-4-methyl-1H-pyrrole-2-carboxylate

ethyl acetate;ethyl 3-amino-4-methyl-1H-pyrrole-2-carboxylate (PubChem CID 143058929) has the molecular formula C12H20N2O4 and a molecular weight of 256.30 g/mol. Its IUPAC name is ethyl acetate;ethyl 3-amino-4-methyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl acetate;ethyl 3-amino-4-methyl-1H-pyrrole-2-carboxylate
PubChem CID143058929
Molecular FormulaC12H20N2O4
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Nameethyl acetate;ethyl 3-amino-4-methyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]cc(C)c1N.CCOC(C)=O
InChIInChI=1S/C8H12N2O2.C4H8O2/c1-3-12-8(11)7-6(9)5(2)4-10-7;1-3-6-4(2)5/h4,10H,3,9H2,1-2H3;3H2,1-2H3
InChIKeyKSSNJPQVDFZBHD-UHFFFAOYSA-N
XLogP1.65
TPSA94.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 3-methyl-1H-pyrrole-2-carboxylate
CID 5324582
Ethyl 3-amino-4-cyano-1-phenyl-1H-pyrrole-2-carboxylate
CID 667745
Ethyl 3-ethyl-1H-pyrrole-2-carboxylate
CID 597427
Ethyl 4-methyl-1H-pyrrole-2-carboxylate
CID 643361
Ethyl 3,4-dimethyl-1H-pyrrole-2-carboxylate
CID 4615304
ethyl 3-amino-4-cyano-1-methyl-1H-pyrrole-2-carboxylate
CID 902351
3-Methyl-1H-pyrrole-2,4-dicarboxylic acid di-tert-butyl ester
CID 44306937
3-Methyl-1H-pyrrole-2,4-dicarboxylic acid 4-tert-butyl ester 2-ethyl ester
CID 44306948
3-Methyl-1H-pyrrole-2,4-dicarboxylic acid 4-tert-butyl ester 2-propyl ester
CID 44306949
4-O-(3,3-dimethylbutan-2-yl) 2-O-propyl 3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 44307069
2-O-tert-butyl 4-O-(3,3-dimethylbutan-2-yl) 3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 44307214
2-O-[1-(dimethylamino)propan-2-yl] 4-O-(3,3-dimethylbutan-2-yl) 3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 44307245

Frequently Asked Questions

What is the IUPAC name of ethyl acetate;ethyl 3-amino-4-methyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl acetate;ethyl 3-amino-4-methyl-1H-pyrrole-2-carboxylate (CID 143058929) is ethyl acetate;ethyl 3-amino-4-methyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl acetate;ethyl 3-amino-4-methyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl acetate;ethyl 3-amino-4-methyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]cc(C)c1N.CCOC(C)=O.
What is the InChIKey of ethyl acetate;ethyl 3-amino-4-methyl-1H-pyrrole-2-carboxylate?
The InChIKey is KSSNJPQVDFZBHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2.C4H8O2/c1-3-12-8(11)7-6(9)5(2)4-10-7;1-3-6-4(2)5/h4,10H,3,9H2,1-2H3;3H2,1-2H3.
What are the key properties of ethyl acetate;ethyl 3-amino-4-methyl-1H-pyrrole-2-carboxylate?
ethyl acetate;ethyl 3-amino-4-methyl-1H-pyrrole-2-carboxylate has a molecular weight of 256.30 g/mol, XLogP of 1.65, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl acetate;ethyl 3-amino-4-methyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 143058929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).