methyl 2-[(2S)-1-[(4Z)-4-(4-methyl-5-oxofuran-2-ylidene)butyl]pyrrolidin-2-yl]acetate

C16H23NO4 — CID 46919587

IUPACmethyl 2-[(2S)-1-[(4Z)-4-(4-methyl-5-oxofuran-2-ylidene)butyl]pyrrolidin-2-yl]acetate
SMILESCOC(=O)C[C@@H]1CCCN1CCC/C=C1/C=C(C)C(=O)O1
InChIInChI=1S/C16H23NO4/c1-12-10-14(21-16(12)19)7-3-4-8-17-9-5-6-13(17)11-15(18)20-2/h7,10,13H,3-6,8-9,11H2,1-2H3/b14-7-/t13-/m0/s1
InChIKeyNJJCMBJNEBNBQQ-GRFABLRMSA-N
MW293.36 g/mol
LogP2.18
Rot. Bonds6

About methyl 2-[(2S)-1-[(4Z)-4-(4-methyl-5-oxofuran-2-ylidene)butyl]pyrrolidin-2-yl]acetate

methyl 2-[(2S)-1-[(4Z)-4-(4-methyl-5-oxofuran-2-ylidene)butyl]pyrrolidin-2-yl]acetate (PubChem CID 46919587) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is methyl 2-[(2S)-1-[(4Z)-4-(4-methyl-5-oxofuran-2-ylidene)butyl]pyrrolidin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S)-1-[(4Z)-4-(4-methyl-5-oxofuran-2-ylidene)butyl]pyrrolidin-2-yl]acetate
PubChem CID46919587
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Namemethyl 2-[(2S)-1-[(4Z)-4-(4-methyl-5-oxofuran-2-ylidene)butyl]pyrrolidin-2-yl]acetate
SMILESCOC(=O)C[C@@H]1CCCN1CCC/C=C1/C=C(C)C(=O)O1
InChIInChI=1S/C16H23NO4/c1-12-10-14(21-16(12)19)7-3-4-8-17-9-5-6-13(17)11-15(18)20-2/h7,10,13H,3-6,8-9,11H2,1-2H3/b14-7-/t13-/m0/s1
InChIKeyNJJCMBJNEBNBQQ-GRFABLRMSA-N
XLogP2.18
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S)-1-[(4Z)-4-(4-methyl-5-oxofuran-2-ylidene)butyl]pyrrolidin-2-yl]acetate?
The IUPAC name of methyl 2-[(2S)-1-[(4Z)-4-(4-methyl-5-oxofuran-2-ylidene)butyl]pyrrolidin-2-yl]acetate (CID 46919587) is methyl 2-[(2S)-1-[(4Z)-4-(4-methyl-5-oxofuran-2-ylidene)butyl]pyrrolidin-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2S)-1-[(4Z)-4-(4-methyl-5-oxofuran-2-ylidene)butyl]pyrrolidin-2-yl]acetate?
The canonical SMILES for methyl 2-[(2S)-1-[(4Z)-4-(4-methyl-5-oxofuran-2-ylidene)butyl]pyrrolidin-2-yl]acetate is COC(=O)C[C@@H]1CCCN1CCC/C=C1/C=C(C)C(=O)O1.
What is the InChIKey of methyl 2-[(2S)-1-[(4Z)-4-(4-methyl-5-oxofuran-2-ylidene)butyl]pyrrolidin-2-yl]acetate?
The InChIKey is NJJCMBJNEBNBQQ-GRFABLRMSA-N. The full InChI is InChI=1S/C16H23NO4/c1-12-10-14(21-16(12)19)7-3-4-8-17-9-5-6-13(17)11-15(18)20-2/h7,10,13H,3-6,8-9,11H2,1-2H3/b14-7-/t13-/m0/s1.
What are the key properties of methyl 2-[(2S)-1-[(4Z)-4-(4-methyl-5-oxofuran-2-ylidene)butyl]pyrrolidin-2-yl]acetate?
methyl 2-[(2S)-1-[(4Z)-4-(4-methyl-5-oxofuran-2-ylidene)butyl]pyrrolidin-2-yl]acetate has a molecular weight of 293.36 g/mol, XLogP of 2.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S)-1-[(4Z)-4-(4-methyl-5-oxofuran-2-ylidene)butyl]pyrrolidin-2-yl]acetate is sourced from PubChem (CID 46919587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).