ethyl 2-methyl-4-oxo-5,6,7,8-tetrahydrocyclohepta[c]pyrrole-1-carboxylate

C13H17NO3 — CID 146309317

IUPACethyl 2-methyl-4-oxo-5,6,7,8-tetrahydrocyclohepta[c]pyrrole-1-carboxylate
SMILESCCOC(=O)c1c2c(cn1C)C(=O)CCCC2
InChIInChI=1S/C13H17NO3/c1-3-17-13(16)12-9-6-4-5-7-11(15)10(9)8-14(12)2/h8H,3-7H2,1-2H3
InChIKeyZVZQJDGUHABCCT-UHFFFAOYSA-N
MW235.28 g/mol
LogP2.11
Rot. Bonds2

About ethyl 2-methyl-4-oxo-5,6,7,8-tetrahydrocyclohepta[c]pyrrole-1-carboxylate

ethyl 2-methyl-4-oxo-5,6,7,8-tetrahydrocyclohepta[c]pyrrole-1-carboxylate (PubChem CID 146309317) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is ethyl 2-methyl-4-oxo-5,6,7,8-tetrahydrocyclohepta[c]pyrrole-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-4-oxo-5,6,7,8-tetrahydrocyclohepta[c]pyrrole-1-carboxylate
PubChem CID146309317
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Nameethyl 2-methyl-4-oxo-5,6,7,8-tetrahydrocyclohepta[c]pyrrole-1-carboxylate
SMILESCCOC(=O)c1c2c(cn1C)C(=O)CCCC2
InChIInChI=1S/C13H17NO3/c1-3-17-13(16)12-9-6-4-5-7-11(15)10(9)8-14(12)2/h8H,3-7H2,1-2H3
InChIKeyZVZQJDGUHABCCT-UHFFFAOYSA-N
XLogP2.11
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-amino-3-hydroxy-1-methylpyrrole-2-carboxylate
CID 54696576
ethyl 4,5-dioxo-1,2,3,6,7,8-hexahydroacridine-9-carboxylate
CID 14910849
ethyl 1-methyl-8-oxo-4,5,6,7-tetrahydrocyclohepta[b]pyrrole-2-carboxylate
CID 122705237
ethyl 3,4-bis(4-methoxyphenyl)-1-methylpyrrole-2-carboxylate
CID 10546793
ethyl 5,6,7,8-tetrahydroindolizine-2-carboxylate
CID 122223917
ethyl 2-amino-1-methyl-5,6-dihydro-4H-cyclopenta[c]pyrrole-3-carboxylate
CID 124705642
ethyl 4-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxylate
CID 24974859
ethyl 4-amino-3-ethenyl-1-methylpyrrole-2-carboxylate
CID 146496132
ethyl 1-methyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carboxylate
CID 97036567
ethyl 2-methyl-6-oxocyclohexene-1-carboxylate
CID 10726108
ethyl cycloundecene-1-carboxylate
CID 154164177
ethyl 4,5,6,7,8,9,10,11,12,13-decahydro-2H-cyclododeca[c]pyrrole-3-carboxylate
CID 155195606

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-4-oxo-5,6,7,8-tetrahydrocyclohepta[c]pyrrole-1-carboxylate?
The IUPAC name of ethyl 2-methyl-4-oxo-5,6,7,8-tetrahydrocyclohepta[c]pyrrole-1-carboxylate (CID 146309317) is ethyl 2-methyl-4-oxo-5,6,7,8-tetrahydrocyclohepta[c]pyrrole-1-carboxylate.
What is the SMILES notation for ethyl 2-methyl-4-oxo-5,6,7,8-tetrahydrocyclohepta[c]pyrrole-1-carboxylate?
The canonical SMILES for ethyl 2-methyl-4-oxo-5,6,7,8-tetrahydrocyclohepta[c]pyrrole-1-carboxylate is CCOC(=O)c1c2c(cn1C)C(=O)CCCC2.
What is the InChIKey of ethyl 2-methyl-4-oxo-5,6,7,8-tetrahydrocyclohepta[c]pyrrole-1-carboxylate?
The InChIKey is ZVZQJDGUHABCCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-3-17-13(16)12-9-6-4-5-7-11(15)10(9)8-14(12)2/h8H,3-7H2,1-2H3.
What are the key properties of ethyl 2-methyl-4-oxo-5,6,7,8-tetrahydrocyclohepta[c]pyrrole-1-carboxylate?
ethyl 2-methyl-4-oxo-5,6,7,8-tetrahydrocyclohepta[c]pyrrole-1-carboxylate has a molecular weight of 235.28 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-4-oxo-5,6,7,8-tetrahydrocyclohepta[c]pyrrole-1-carboxylate is sourced from PubChem (CID 146309317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).