ethane;methyl 3-[(Z)-but-1-enyl]-4-methyl-2,5-dihydropyrrole-1-carboxylate

C13H23NO2 — CID 143402795

IUPACethane;methyl 3-[(Z)-but-1-enyl]-4-methyl-2,5-dihydropyrrole-1-carboxylate
SMILESCC.CC/C=C\C1=C(C)CN(C(=O)OC)C1
InChIInChI=1S/C11H17NO2.C2H6/c1-4-5-6-10-8-12(7-9(10)2)11(13)14-3;1-2/h5-6H,4,7-8H2,1-3H3;1-2H3/b6-5-;
InChIKeyDYNDOOVBUPBKDX-YSMBQZINSA-N
MW225.33 g/mol
LogP3.38
Rot. Bonds2

About ethane;methyl 3-[(Z)-but-1-enyl]-4-methyl-2,5-dihydropyrrole-1-carboxylate

ethane;methyl 3-[(Z)-but-1-enyl]-4-methyl-2,5-dihydropyrrole-1-carboxylate (PubChem CID 143402795) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is ethane;methyl 3-[(Z)-but-1-enyl]-4-methyl-2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Nameethane;methyl 3-[(Z)-but-1-enyl]-4-methyl-2,5-dihydropyrrole-1-carboxylate
PubChem CID143402795
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Nameethane;methyl 3-[(Z)-but-1-enyl]-4-methyl-2,5-dihydropyrrole-1-carboxylate
SMILESCC.CC/C=C\C1=C(C)CN(C(=O)OC)C1
InChIInChI=1S/C11H17NO2.C2H6/c1-4-5-6-10-8-12(7-9(10)2)11(13)14-3;1-2/h5-6H,4,7-8H2,1-3H3;1-2H3/b6-5-;
InChIKeyDYNDOOVBUPBKDX-YSMBQZINSA-N
XLogP3.38
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;methyl 3-[(Z)-but-1-enyl]-4-methyl-2,5-dihydropyrrole-1-carboxylate?
The IUPAC name of ethane;methyl 3-[(Z)-but-1-enyl]-4-methyl-2,5-dihydropyrrole-1-carboxylate (CID 143402795) is ethane;methyl 3-[(Z)-but-1-enyl]-4-methyl-2,5-dihydropyrrole-1-carboxylate.
What is the SMILES notation for ethane;methyl 3-[(Z)-but-1-enyl]-4-methyl-2,5-dihydropyrrole-1-carboxylate?
The canonical SMILES for ethane;methyl 3-[(Z)-but-1-enyl]-4-methyl-2,5-dihydropyrrole-1-carboxylate is CC.CC/C=C\C1=C(C)CN(C(=O)OC)C1.
What is the InChIKey of ethane;methyl 3-[(Z)-but-1-enyl]-4-methyl-2,5-dihydropyrrole-1-carboxylate?
The InChIKey is DYNDOOVBUPBKDX-YSMBQZINSA-N. The full InChI is InChI=1S/C11H17NO2.C2H6/c1-4-5-6-10-8-12(7-9(10)2)11(13)14-3;1-2/h5-6H,4,7-8H2,1-3H3;1-2H3/b6-5-;.
What are the key properties of ethane;methyl 3-[(Z)-but-1-enyl]-4-methyl-2,5-dihydropyrrole-1-carboxylate?
ethane;methyl 3-[(Z)-but-1-enyl]-4-methyl-2,5-dihydropyrrole-1-carboxylate has a molecular weight of 225.33 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 3-[(Z)-but-1-enyl]-4-methyl-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 143402795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).