ethyl (E)-4-(2-benzyl-3,3-dimethyl-5-oxopyrazolidin-1-yl)-4-oxobut-2-enoate

C18H22N2O4 — CID 11370917

IUPACethyl (E)-4-(2-benzyl-3,3-dimethyl-5-oxopyrazolidin-1-yl)-4-oxobut-2-enoate
SMILESCCOC(=O)/C=C/C(=O)N1C(=O)CC(C)(C)N1Cc1ccccc1
InChIInChI=1S/C18H22N2O4/c1-4-24-17(23)11-10-15(21)20-16(22)12-18(2,3)19(20)13-14-8-6-5-7-9-14/h5-11H,4,12-13H2,1-3H3/b11-10+
InChIKeyBKNCBGVSYPEPNO-ZHACJKMWSA-N
MW330.38 g/mol
LogP2.06
Rot. Bonds5

About ethyl (E)-4-(2-benzyl-3,3-dimethyl-5-oxopyrazolidin-1-yl)-4-oxobut-2-enoate

ethyl (E)-4-(2-benzyl-3,3-dimethyl-5-oxopyrazolidin-1-yl)-4-oxobut-2-enoate (PubChem CID 11370917) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is ethyl (E)-4-(2-benzyl-3,3-dimethyl-5-oxopyrazolidin-1-yl)-4-oxobut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-(2-benzyl-3,3-dimethyl-5-oxopyrazolidin-1-yl)-4-oxobut-2-enoate
PubChem CID11370917
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Nameethyl (E)-4-(2-benzyl-3,3-dimethyl-5-oxopyrazolidin-1-yl)-4-oxobut-2-enoate
SMILESCCOC(=O)/C=C/C(=O)N1C(=O)CC(C)(C)N1Cc1ccccc1
InChIInChI=1S/C18H22N2O4/c1-4-24-17(23)11-10-15(21)20-16(22)12-18(2,3)19(20)13-14-8-6-5-7-9-14/h5-11H,4,12-13H2,1-3H3/b11-10+
InChIKeyBKNCBGVSYPEPNO-ZHACJKMWSA-N
XLogP2.06
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2E)-2-(3-oxo-7-phenyl-1,2,6,7-tetrahydropyrazolo[1,2-a]pyrazol-5-ylidene)propanoate
CID 101958174
1-Benzyl-2-crotonoyl-5,5-dimethyl-3-pyrazolidinone
CID 11277291
1-benzyl-5,5-dimethyl-2-[(E)-pent-2-enoyl]pyrazolidin-3-one
CID 11483054
3-Pyrazolidinone, 5,5-dimethyl-2-(1-oxo-2-propenyl)-1-(phenylmethyl)-
CID 12153922
1-benzyl-5,5-dimethyl-2-[(E)-3-phenylprop-2-enoyl]pyrazolidin-3-one
CID 12153923
ethyl (E)-2-methyl-4-[3-oxobutanoyl-[(1S)-1-phenylethyl]amino]but-2-enoate
CID 15890915
(5S)-1-benzyl-2-[(E)-but-2-enoyl]-5-propan-2-ylpyrazolidin-3-one
CID 44248229
1-Benzyl-2-but-2-enoyl-5,5-dimethylpyrazolidin-3-one
CID 72780652
Ethyl 4-(2-benzyl-3,3-dimethyl-5-oxopyrazolidin-1-yl)-4-oxobut-2-enoate
CID 72820644
diethyl (6E,8E)-8-methyl-3-oxo-10-phenyl-1,2,5,10-tetrahydropyrazolo[1,2-a]diazocine-7,9-dicarboxylate
CID 102310523
1-O-ethyl 4-O-methyl 2-benzyl-5-methylpyrazolidine-1,4-dicarboxylate
CID 134925530
Ethyl 4-(2-benzyl-3,3-dimethyl-5-oxopyrazolidin-1-yl)-4-oxo-2-propan-2-ylbutanoate
CID 135000644

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-(2-benzyl-3,3-dimethyl-5-oxopyrazolidin-1-yl)-4-oxobut-2-enoate?
The IUPAC name of ethyl (E)-4-(2-benzyl-3,3-dimethyl-5-oxopyrazolidin-1-yl)-4-oxobut-2-enoate (CID 11370917) is ethyl (E)-4-(2-benzyl-3,3-dimethyl-5-oxopyrazolidin-1-yl)-4-oxobut-2-enoate.
What is the SMILES notation for ethyl (E)-4-(2-benzyl-3,3-dimethyl-5-oxopyrazolidin-1-yl)-4-oxobut-2-enoate?
The canonical SMILES for ethyl (E)-4-(2-benzyl-3,3-dimethyl-5-oxopyrazolidin-1-yl)-4-oxobut-2-enoate is CCOC(=O)/C=C/C(=O)N1C(=O)CC(C)(C)N1Cc1ccccc1.
What is the InChIKey of ethyl (E)-4-(2-benzyl-3,3-dimethyl-5-oxopyrazolidin-1-yl)-4-oxobut-2-enoate?
The InChIKey is BKNCBGVSYPEPNO-ZHACJKMWSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-4-24-17(23)11-10-15(21)20-16(22)12-18(2,3)19(20)13-14-8-6-5-7-9-14/h5-11H,4,12-13H2,1-3H3/b11-10+.
What are the key properties of ethyl (E)-4-(2-benzyl-3,3-dimethyl-5-oxopyrazolidin-1-yl)-4-oxobut-2-enoate?
ethyl (E)-4-(2-benzyl-3,3-dimethyl-5-oxopyrazolidin-1-yl)-4-oxobut-2-enoate has a molecular weight of 330.38 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-(2-benzyl-3,3-dimethyl-5-oxopyrazolidin-1-yl)-4-oxobut-2-enoate is sourced from PubChem (CID 11370917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).