ethane;methyl (4Z,5E)-1-acetyl-4,5-di(ethylidene)pyrrolidine-2-carboxylate

C14H23NO3 — CID 142196399

IUPACethane;methyl (4Z,5E)-1-acetyl-4,5-di(ethylidene)pyrrolidine-2-carboxylate
SMILESC/C=C1/CC(C(=O)OC)N(C(C)=O)/C1=C/C.CC
InChIInChI=1S/C12H17NO3.C2H6/c1-5-9-7-11(12(15)16-4)13(8(3)14)10(9)6-2;1-2/h5-6,11H,7H2,1-4H3;1-2H3/b9-5-,10-6+;
InChIKeyPLMCLQHKWQDSJT-KSTRYXAPSA-N
MW253.34 g/mol
LogP2.66
Rot. Bonds1

About ethane;methyl (4Z,5E)-1-acetyl-4,5-di(ethylidene)pyrrolidine-2-carboxylate

ethane;methyl (4Z,5E)-1-acetyl-4,5-di(ethylidene)pyrrolidine-2-carboxylate (PubChem CID 142196399) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is ethane;methyl (4Z,5E)-1-acetyl-4,5-di(ethylidene)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethane;methyl (4Z,5E)-1-acetyl-4,5-di(ethylidene)pyrrolidine-2-carboxylate
PubChem CID142196399
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Nameethane;methyl (4Z,5E)-1-acetyl-4,5-di(ethylidene)pyrrolidine-2-carboxylate
SMILESC/C=C1/CC(C(=O)OC)N(C(C)=O)/C1=C/C.CC
InChIInChI=1S/C12H17NO3.C2H6/c1-5-9-7-11(12(15)16-4)13(8(3)14)10(9)6-2;1-2/h5-6,11H,7H2,1-4H3;1-2H3/b9-5-,10-6+;
InChIKeyPLMCLQHKWQDSJT-KSTRYXAPSA-N
XLogP2.66
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;methyl (4Z,5E)-1-acetyl-4,5-di(ethylidene)pyrrolidine-2-carboxylate?
The IUPAC name of ethane;methyl (4Z,5E)-1-acetyl-4,5-di(ethylidene)pyrrolidine-2-carboxylate (CID 142196399) is ethane;methyl (4Z,5E)-1-acetyl-4,5-di(ethylidene)pyrrolidine-2-carboxylate.
What is the SMILES notation for ethane;methyl (4Z,5E)-1-acetyl-4,5-di(ethylidene)pyrrolidine-2-carboxylate?
The canonical SMILES for ethane;methyl (4Z,5E)-1-acetyl-4,5-di(ethylidene)pyrrolidine-2-carboxylate is C/C=C1/CC(C(=O)OC)N(C(C)=O)/C1=C/C.CC.
What is the InChIKey of ethane;methyl (4Z,5E)-1-acetyl-4,5-di(ethylidene)pyrrolidine-2-carboxylate?
The InChIKey is PLMCLQHKWQDSJT-KSTRYXAPSA-N. The full InChI is InChI=1S/C12H17NO3.C2H6/c1-5-9-7-11(12(15)16-4)13(8(3)14)10(9)6-2;1-2/h5-6,11H,7H2,1-4H3;1-2H3/b9-5-,10-6+;.
What are the key properties of ethane;methyl (4Z,5E)-1-acetyl-4,5-di(ethylidene)pyrrolidine-2-carboxylate?
ethane;methyl (4Z,5E)-1-acetyl-4,5-di(ethylidene)pyrrolidine-2-carboxylate has a molecular weight of 253.34 g/mol, XLogP of 2.66, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl (4Z,5E)-1-acetyl-4,5-di(ethylidene)pyrrolidine-2-carboxylate is sourced from PubChem (CID 142196399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).