(Z)-4-[3-(diethylamino)pyrrolidin-1-yl]-2,3-dimethyl-4-oxobut-2-enoic acid

C14H24N2O3 — CID 55169649

IUPAC(Z)-4-[3-(diethylamino)pyrrolidin-1-yl]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCCN(CC)C1CCN(C(=O)/C(C)=C(/C)C(=O)O)C1
InChIInChI=1S/C14H24N2O3/c1-5-15(6-2)12-7-8-16(9-12)13(17)10(3)11(4)14(18)19/h12H,5-9H2,1-4H3,(H,18,19)/b11-10-
InChIKeyWDKVVPNWYMDEJE-KHPPLWFESA-N
MW268.36 g/mol
LogP1.35
Rot. Bonds5

About (Z)-4-[3-(diethylamino)pyrrolidin-1-yl]-2,3-dimethyl-4-oxobut-2-enoic acid

(Z)-4-[3-(diethylamino)pyrrolidin-1-yl]-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 55169649) has the molecular formula C14H24N2O3 and a molecular weight of 268.36 g/mol. Its IUPAC name is (Z)-4-[3-(diethylamino)pyrrolidin-1-yl]-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[3-(diethylamino)pyrrolidin-1-yl]-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID55169649
Molecular FormulaC14H24N2O3
Molecular Weight268.36 g/mol
Exact Mass268.18
IUPAC Name(Z)-4-[3-(diethylamino)pyrrolidin-1-yl]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCCN(CC)C1CCN(C(=O)/C(C)=C(/C)C(=O)O)C1
InChIInChI=1S/C14H24N2O3/c1-5-15(6-2)12-7-8-16(9-12)13(17)10(3)11(4)14(18)19/h12H,5-9H2,1-4H3,(H,18,19)/b11-10-
InChIKeyWDKVVPNWYMDEJE-KHPPLWFESA-N
XLogP1.35
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-[3-(diethylamino)pyrrolidin-1-yl]-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[3-(diethylamino)pyrrolidin-1-yl]-2,3-dimethyl-4-oxobut-2-enoic acid (CID 55169649) is (Z)-4-[3-(diethylamino)pyrrolidin-1-yl]-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[3-(diethylamino)pyrrolidin-1-yl]-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[3-(diethylamino)pyrrolidin-1-yl]-2,3-dimethyl-4-oxobut-2-enoic acid is CCN(CC)C1CCN(C(=O)/C(C)=C(/C)C(=O)O)C1.
What is the InChIKey of (Z)-4-[3-(diethylamino)pyrrolidin-1-yl]-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is WDKVVPNWYMDEJE-KHPPLWFESA-N. The full InChI is InChI=1S/C14H24N2O3/c1-5-15(6-2)12-7-8-16(9-12)13(17)10(3)11(4)14(18)19/h12H,5-9H2,1-4H3,(H,18,19)/b11-10-.
What are the key properties of (Z)-4-[3-(diethylamino)pyrrolidin-1-yl]-2,3-dimethyl-4-oxobut-2-enoic acid?
(Z)-4-[3-(diethylamino)pyrrolidin-1-yl]-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 268.36 g/mol, XLogP of 1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[3-(diethylamino)pyrrolidin-1-yl]-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 55169649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).