ethyl 4-(2-benzyl-3,3-dimethyl-5-oxopyrazolidin-1-yl)-4-oxo-2-propan-2-ylbutanoate

C21H30N2O4 — CID 135000644

IUPACethyl 4-(2-benzyl-3,3-dimethyl-5-oxopyrazolidin-1-yl)-4-oxo-2-propan-2-ylbutanoate
SMILESCCOC(=O)C(CC(=O)N1C(=O)CC(C)(C)N1Cc1ccccc1)C(C)C
InChIInChI=1S/C21H30N2O4/c1-6-27-20(26)17(15(2)3)12-18(24)23-19(25)13-21(4,5)22(23)14-16-10-8-7-9-11-16/h7-11,15,17H,6,12-14H2,1-5H3
InChIKeyZYNMAZRVAVYXBY-UHFFFAOYSA-N
MW374.48 g/mol
LogP3.17
Rot. Bonds7

About ethyl 4-(2-benzyl-3,3-dimethyl-5-oxopyrazolidin-1-yl)-4-oxo-2-propan-2-ylbutanoate

ethyl 4-(2-benzyl-3,3-dimethyl-5-oxopyrazolidin-1-yl)-4-oxo-2-propan-2-ylbutanoate (PubChem CID 135000644) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is ethyl 4-(2-benzyl-3,3-dimethyl-5-oxopyrazolidin-1-yl)-4-oxo-2-propan-2-ylbutanoate.

Molecular Properties

Compound Nameethyl 4-(2-benzyl-3,3-dimethyl-5-oxopyrazolidin-1-yl)-4-oxo-2-propan-2-ylbutanoate
PubChem CID135000644
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Nameethyl 4-(2-benzyl-3,3-dimethyl-5-oxopyrazolidin-1-yl)-4-oxo-2-propan-2-ylbutanoate
SMILESCCOC(=O)C(CC(=O)N1C(=O)CC(C)(C)N1Cc1ccccc1)C(C)C
InChIInChI=1S/C21H30N2O4/c1-6-27-20(26)17(15(2)3)12-18(24)23-19(25)13-21(4,5)22(23)14-16-10-8-7-9-11-16/h7-11,15,17H,6,12-14H2,1-5H3
InChIKeyZYNMAZRVAVYXBY-UHFFFAOYSA-N
XLogP3.17
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 4-(2-benzyl-3,3-dimethyl-5-oxopyrazolidin-1-yl)-4-oxo-2-propan-2-ylbutanoate with MolForge

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Related Compounds

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1-Benzyl-4-[(3-ethoxypropyl)carbamoyl]pyrrolidine-3-carboxylic acid
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Diethyl (3R,4S)-1-benzylpyrrolidine-3,4-dicarboxylate
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ethyl (E)-4-(2-benzyl-3,3-dimethyl-5-oxopyrazolidin-1-yl)-4-oxobut-2-enoate
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Ethyl 4-(2-benzyl-3,3-dimethyl-5-oxopyrazolidin-1-yl)-4-oxobut-2-enoate
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1-O-ethyl 5-O-methyl 2-benzyl-4-methylpyrazolidine-1,5-dicarboxylate
CID 134924571
1-O-ethyl 4-O-methyl 2-benzyl-5-methylpyrazolidine-1,4-dicarboxylate
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1-O-ethyl 4-O-methyl 2-benzyl-5-butoxypyrazolidine-1,4-dicarboxylate
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CID 134925541
1-Benzyl-2-(3,4-dimethylpentanoyl)-5,5-dimethylpyrazolidin-3-one
CID 134999807
Methyl 1-benzyl-8-(2-methylpropyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
CID 45180941
Methyl 8-benzyl-2-oxo-1-prop-2-enyl-1,8-diazaspiro[4.5]decane-4-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-benzyl-3,3-dimethyl-5-oxopyrazolidin-1-yl)-4-oxo-2-propan-2-ylbutanoate?
The IUPAC name of ethyl 4-(2-benzyl-3,3-dimethyl-5-oxopyrazolidin-1-yl)-4-oxo-2-propan-2-ylbutanoate (CID 135000644) is ethyl 4-(2-benzyl-3,3-dimethyl-5-oxopyrazolidin-1-yl)-4-oxo-2-propan-2-ylbutanoate.
What is the SMILES notation for ethyl 4-(2-benzyl-3,3-dimethyl-5-oxopyrazolidin-1-yl)-4-oxo-2-propan-2-ylbutanoate?
The canonical SMILES for ethyl 4-(2-benzyl-3,3-dimethyl-5-oxopyrazolidin-1-yl)-4-oxo-2-propan-2-ylbutanoate is CCOC(=O)C(CC(=O)N1C(=O)CC(C)(C)N1Cc1ccccc1)C(C)C.
What is the InChIKey of ethyl 4-(2-benzyl-3,3-dimethyl-5-oxopyrazolidin-1-yl)-4-oxo-2-propan-2-ylbutanoate?
The InChIKey is ZYNMAZRVAVYXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O4/c1-6-27-20(26)17(15(2)3)12-18(24)23-19(25)13-21(4,5)22(23)14-16-10-8-7-9-11-16/h7-11,15,17H,6,12-14H2,1-5H3.
What are the key properties of ethyl 4-(2-benzyl-3,3-dimethyl-5-oxopyrazolidin-1-yl)-4-oxo-2-propan-2-ylbutanoate?
ethyl 4-(2-benzyl-3,3-dimethyl-5-oxopyrazolidin-1-yl)-4-oxo-2-propan-2-ylbutanoate has a molecular weight of 374.48 g/mol, XLogP of 3.17, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-benzyl-3,3-dimethyl-5-oxopyrazolidin-1-yl)-4-oxo-2-propan-2-ylbutanoate is sourced from PubChem (CID 135000644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).