ethyl (3S,5S)-1-benzoyl-5-ethenyl-5-methylpyrazolidine-3-carboxylate

C16H20N2O3 — CID 101238465

IUPACethyl (3S,5S)-1-benzoyl-5-ethenyl-5-methylpyrazolidine-3-carboxylate
SMILESC=C[C@]1(C)C[C@@H](C(=O)OCC)NN1C(=O)c1ccccc1
InChIInChI=1S/C16H20N2O3/c1-4-16(3)11-13(15(20)21-5-2)17-18(16)14(19)12-9-7-6-8-10-12/h4,6-10,13,17H,1,5,11H2,2-3H3/t13-,16+/m0/s1
InChIKeyDPTOBROZTDPKOZ-XJKSGUPXSA-N
MW288.35 g/mol
LogP1.91
Rot. Bonds4

About ethyl (3S,5S)-1-benzoyl-5-ethenyl-5-methylpyrazolidine-3-carboxylate

ethyl (3S,5S)-1-benzoyl-5-ethenyl-5-methylpyrazolidine-3-carboxylate (PubChem CID 101238465) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is ethyl (3S,5S)-1-benzoyl-5-ethenyl-5-methylpyrazolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S,5S)-1-benzoyl-5-ethenyl-5-methylpyrazolidine-3-carboxylate
PubChem CID101238465
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Nameethyl (3S,5S)-1-benzoyl-5-ethenyl-5-methylpyrazolidine-3-carboxylate
SMILESC=C[C@]1(C)C[C@@H](C(=O)OCC)NN1C(=O)c1ccccc1
InChIInChI=1S/C16H20N2O3/c1-4-16(3)11-13(15(20)21-5-2)17-18(16)14(19)12-9-7-6-8-10-12/h4,6-10,13,17H,1,5,11H2,2-3H3/t13-,16+/m0/s1
InChIKeyDPTOBROZTDPKOZ-XJKSGUPXSA-N
XLogP1.91
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 11357399

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,5S)-1-benzoyl-5-ethenyl-5-methylpyrazolidine-3-carboxylate?
The IUPAC name of ethyl (3S,5S)-1-benzoyl-5-ethenyl-5-methylpyrazolidine-3-carboxylate (CID 101238465) is ethyl (3S,5S)-1-benzoyl-5-ethenyl-5-methylpyrazolidine-3-carboxylate.
What is the SMILES notation for ethyl (3S,5S)-1-benzoyl-5-ethenyl-5-methylpyrazolidine-3-carboxylate?
The canonical SMILES for ethyl (3S,5S)-1-benzoyl-5-ethenyl-5-methylpyrazolidine-3-carboxylate is C=C[C@]1(C)C[C@@H](C(=O)OCC)NN1C(=O)c1ccccc1.
What is the InChIKey of ethyl (3S,5S)-1-benzoyl-5-ethenyl-5-methylpyrazolidine-3-carboxylate?
The InChIKey is DPTOBROZTDPKOZ-XJKSGUPXSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-4-16(3)11-13(15(20)21-5-2)17-18(16)14(19)12-9-7-6-8-10-12/h4,6-10,13,17H,1,5,11H2,2-3H3/t13-,16+/m0/s1.
What are the key properties of ethyl (3S,5S)-1-benzoyl-5-ethenyl-5-methylpyrazolidine-3-carboxylate?
ethyl (3S,5S)-1-benzoyl-5-ethenyl-5-methylpyrazolidine-3-carboxylate has a molecular weight of 288.35 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,5S)-1-benzoyl-5-ethenyl-5-methylpyrazolidine-3-carboxylate is sourced from PubChem (CID 101238465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).