methyl 4-[2-[(2R)-2-[(3S)-3-hydroxy-5,5-dimethylhex-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoate

C22H31NO4 — CID 69247914

IUPACmethyl 4-[2-[(2R)-2-[(3S)-3-hydroxy-5,5-dimethylhex-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoate
SMILESCOC(=O)c1ccc(CCN2C(=O)CC[C@@H]2C=C[C@@H](O)CC(C)(C)C)cc1
InChIInChI=1S/C22H31NO4/c1-22(2,3)15-19(24)11-9-18-10-12-20(25)23(18)14-13-16-5-7-17(8-6-16)21(26)27-4/h5-9,11,18-19,24H,10,12-15H2,1-4H3/t18-,19+/m0/s1
InChIKeyCFUUBBFXYPUSCA-RBUKOAKNSA-N
MW373.49 g/mol
LogP3.36
Rot. Bonds7

About methyl 4-[2-[(2R)-2-[(3S)-3-hydroxy-5,5-dimethylhex-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoate

methyl 4-[2-[(2R)-2-[(3S)-3-hydroxy-5,5-dimethylhex-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoate (PubChem CID 69247914) has the molecular formula C22H31NO4 and a molecular weight of 373.49 g/mol. Its IUPAC name is methyl 4-[2-[(2R)-2-[(3S)-3-hydroxy-5,5-dimethylhex-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[(2R)-2-[(3S)-3-hydroxy-5,5-dimethylhex-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoate
PubChem CID69247914
Molecular FormulaC22H31NO4
Molecular Weight373.49 g/mol
Exact Mass373.23
IUPAC Namemethyl 4-[2-[(2R)-2-[(3S)-3-hydroxy-5,5-dimethylhex-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoate
SMILESCOC(=O)c1ccc(CCN2C(=O)CC[C@@H]2C=C[C@@H](O)CC(C)(C)C)cc1
InChIInChI=1S/C22H31NO4/c1-22(2,3)15-19(24)11-9-18-10-12-20(25)23(18)14-13-16-5-7-17(8-6-16)21(26)27-4/h5-9,11,18-19,24H,10,12-15H2,1-4H3/t18-,19+/m0/s1
InChIKeyCFUUBBFXYPUSCA-RBUKOAKNSA-N
XLogP3.36
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.49
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-[2-[(2R)-2-[(3S)-3-hydroxy-5,5-dimethylhex-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

4-[2-[2-[(Z)-3-hydroxypent-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 10425961
methyl 4-[2-[(2R)-2-(2,2-dibromoethenyl)-5-oxopyrrolidin-1-yl]ethyl]benzoate
CID 87714246
methyl 4-[2-[(2R)-2-[(E,3S,4S)-3-hydroxy-4-methyl-9-phenylnon-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoate
CID 118691740
methyl 4-[2-[(2R)-2-[(1E,3Z)-4-methylhexa-1,3-dienyl]-5-oxopyrrolidin-1-yl]ethyl]benzoate
CID 87871382
4-[2-[(2R)-2-[(3S)-4-cyclopentyl-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 69250325
4-[2-[(2R)-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 69250097
4-[2-[(2R)-2-[(3S)-3-hydroxy-7-methyloct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 69250035
4-[2-[(2S)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 69249663
4-[2-[(2S)-2-[(3R)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 69250286
methyl 4-[2-[(2R)-2-[(1E,3E)-4-methylocta-1,3-dienyl]-5-oxopyrrolidin-1-yl]ethyl]benzoate
CID 87714134
4-[2-[(2R)-2-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 59788370
4-[2-[(2R)-2-[(E,3S)-4-(4-fluorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 10453415

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(2R)-2-[(3S)-3-hydroxy-5,5-dimethylhex-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoate?
The IUPAC name of methyl 4-[2-[(2R)-2-[(3S)-3-hydroxy-5,5-dimethylhex-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoate (CID 69247914) is methyl 4-[2-[(2R)-2-[(3S)-3-hydroxy-5,5-dimethylhex-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoate.
What is the SMILES notation for methyl 4-[2-[(2R)-2-[(3S)-3-hydroxy-5,5-dimethylhex-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoate?
The canonical SMILES for methyl 4-[2-[(2R)-2-[(3S)-3-hydroxy-5,5-dimethylhex-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoate is COC(=O)c1ccc(CCN2C(=O)CC[C@@H]2C=C[C@@H](O)CC(C)(C)C)cc1.
What is the InChIKey of methyl 4-[2-[(2R)-2-[(3S)-3-hydroxy-5,5-dimethylhex-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoate?
The InChIKey is CFUUBBFXYPUSCA-RBUKOAKNSA-N. The full InChI is InChI=1S/C22H31NO4/c1-22(2,3)15-19(24)11-9-18-10-12-20(25)23(18)14-13-16-5-7-17(8-6-16)21(26)27-4/h5-9,11,18-19,24H,10,12-15H2,1-4H3/t18-,19+/m0/s1.
What are the key properties of methyl 4-[2-[(2R)-2-[(3S)-3-hydroxy-5,5-dimethylhex-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoate?
methyl 4-[2-[(2R)-2-[(3S)-3-hydroxy-5,5-dimethylhex-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoate has a molecular weight of 373.49 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(2R)-2-[(3S)-3-hydroxy-5,5-dimethylhex-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoate is sourced from PubChem (CID 69247914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).