(4Z,5E)-4,5-di(ethylidene)-1-[2-(4-methylpiperazin-1-yl)acetyl]pyrrolidine-2-carboxylic acid;ethane

C20H37N3O3 — CID 142034250

IUPAC(4Z,5E)-4,5-di(ethylidene)-1-[2-(4-methylpiperazin-1-yl)acetyl]pyrrolidine-2-carboxylic acid;ethane
SMILESC/C=C1/CC(C(=O)O)N(C(=O)CN2CCN(C)CC2)/C1=C/C.CC.CC
InChIInChI=1S/C16H25N3O3.2C2H6/c1-4-12-10-14(16(21)22)19(13(12)5-2)15(20)11-18-8-6-17(3)7-9-18;2*1-2/h4-5,14H,6-11H2,1-3H3,(H,21,22);2*1-2H3/b12-4-,13-5+;;
InChIKeyFKJSIZMXXYEIQI-RKDUINAVSA-N
MW367.53 g/mol
LogP2.82
Rot. Bonds3

About (4Z,5E)-4,5-di(ethylidene)-1-[2-(4-methylpiperazin-1-yl)acetyl]pyrrolidine-2-carboxylic acid;ethane

(4Z,5E)-4,5-di(ethylidene)-1-[2-(4-methylpiperazin-1-yl)acetyl]pyrrolidine-2-carboxylic acid;ethane (PubChem CID 142034250) has the molecular formula C20H37N3O3 and a molecular weight of 367.53 g/mol. Its IUPAC name is (4Z,5E)-4,5-di(ethylidene)-1-[2-(4-methylpiperazin-1-yl)acetyl]pyrrolidine-2-carboxylic acid;ethane.

Molecular Properties

Compound Name(4Z,5E)-4,5-di(ethylidene)-1-[2-(4-methylpiperazin-1-yl)acetyl]pyrrolidine-2-carboxylic acid;ethane
PubChem CID142034250
Molecular FormulaC20H37N3O3
Molecular Weight367.53 g/mol
Exact Mass367.28
IUPAC Name(4Z,5E)-4,5-di(ethylidene)-1-[2-(4-methylpiperazin-1-yl)acetyl]pyrrolidine-2-carboxylic acid;ethane
SMILESC/C=C1/CC(C(=O)O)N(C(=O)CN2CCN(C)CC2)/C1=C/C.CC.CC
InChIInChI=1S/C16H25N3O3.2C2H6/c1-4-12-10-14(16(21)22)19(13(12)5-2)15(20)11-18-8-6-17(3)7-9-18;2*1-2/h4-5,14H,6-11H2,1-3H3,(H,21,22);2*1-2H3/b12-4-,13-5+;;
InChIKeyFKJSIZMXXYEIQI-RKDUINAVSA-N
XLogP2.82
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.53
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4Z,5E)-4,5-di(ethylidene)-1-[2-(4-methylpiperazin-1-yl)acetyl]pyrrolidine-2-carboxylic acid;ethane?
The IUPAC name of (4Z,5E)-4,5-di(ethylidene)-1-[2-(4-methylpiperazin-1-yl)acetyl]pyrrolidine-2-carboxylic acid;ethane (CID 142034250) is (4Z,5E)-4,5-di(ethylidene)-1-[2-(4-methylpiperazin-1-yl)acetyl]pyrrolidine-2-carboxylic acid;ethane.
What is the SMILES notation for (4Z,5E)-4,5-di(ethylidene)-1-[2-(4-methylpiperazin-1-yl)acetyl]pyrrolidine-2-carboxylic acid;ethane?
The canonical SMILES for (4Z,5E)-4,5-di(ethylidene)-1-[2-(4-methylpiperazin-1-yl)acetyl]pyrrolidine-2-carboxylic acid;ethane is C/C=C1/CC(C(=O)O)N(C(=O)CN2CCN(C)CC2)/C1=C/C.CC.CC.
What is the InChIKey of (4Z,5E)-4,5-di(ethylidene)-1-[2-(4-methylpiperazin-1-yl)acetyl]pyrrolidine-2-carboxylic acid;ethane?
The InChIKey is FKJSIZMXXYEIQI-RKDUINAVSA-N. The full InChI is InChI=1S/C16H25N3O3.2C2H6/c1-4-12-10-14(16(21)22)19(13(12)5-2)15(20)11-18-8-6-17(3)7-9-18;2*1-2/h4-5,14H,6-11H2,1-3H3,(H,21,22);2*1-2H3/b12-4-,13-5+;;.
What are the key properties of (4Z,5E)-4,5-di(ethylidene)-1-[2-(4-methylpiperazin-1-yl)acetyl]pyrrolidine-2-carboxylic acid;ethane?
(4Z,5E)-4,5-di(ethylidene)-1-[2-(4-methylpiperazin-1-yl)acetyl]pyrrolidine-2-carboxylic acid;ethane has a molecular weight of 367.53 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,5E)-4,5-di(ethylidene)-1-[2-(4-methylpiperazin-1-yl)acetyl]pyrrolidine-2-carboxylic acid;ethane is sourced from PubChem (CID 142034250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).