methyl 7-[(2R)-2-[(E,3R,4R)-3-hydroxy-4-propan-2-ylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate

C24H39NO4 — CID 86295956

IUPACmethyl 7-[(2R)-2-[(E,3R,4R)-3-hydroxy-4-propan-2-ylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate
SMILESCCC#CC[C@H](C(C)C)[C@H](O)/C=C/[C@H]1CCC(=O)N1CCCCCCC(=O)OC
InChIInChI=1S/C24H39NO4/c1-5-6-9-12-21(19(2)3)22(26)16-14-20-15-17-23(27)25(20)18-11-8-7-10-13-24(28)29-4/h14,16,19-22,26H,5,7-8,10-13,15,17-18H2,1-4H3/b16-14+/t20-,21+,22+/m0/s1
InChIKeyACAZRBWYQJKXES-QRVHACKSSA-N
MW405.58 g/mol
LogP4.09
Rot. Bonds12

About methyl 7-[(2R)-2-[(E,3R,4R)-3-hydroxy-4-propan-2-ylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate

methyl 7-[(2R)-2-[(E,3R,4R)-3-hydroxy-4-propan-2-ylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate (PubChem CID 86295956) has the molecular formula C24H39NO4 and a molecular weight of 405.58 g/mol. Its IUPAC name is methyl 7-[(2R)-2-[(E,3R,4R)-3-hydroxy-4-propan-2-ylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(2R)-2-[(E,3R,4R)-3-hydroxy-4-propan-2-ylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate
PubChem CID86295956
Molecular FormulaC24H39NO4
Molecular Weight405.58 g/mol
Exact Mass405.29
IUPAC Namemethyl 7-[(2R)-2-[(E,3R,4R)-3-hydroxy-4-propan-2-ylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate
SMILESCCC#CC[C@H](C(C)C)[C@H](O)/C=C/[C@H]1CCC(=O)N1CCCCCCC(=O)OC
InChIInChI=1S/C24H39NO4/c1-5-6-9-12-21(19(2)3)22(26)16-14-20-15-17-23(27)25(20)18-11-8-7-10-13-24(28)29-4/h14,16,19-22,26H,5,7-8,10-13,15,17-18H2,1-4H3/b16-14+/t20-,21+,22+/m0/s1
InChIKeyACAZRBWYQJKXES-QRVHACKSSA-N
XLogP4.09
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.58
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[2-[(2R)-2-[(E,3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoate
CID 86296959
methyl 7-[(2R)-2-[(E,3R)-3-hydroxy-4,4-dimethylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate
CID 86295957
methyl 7-[(2R)-2-[(E,3R)-3-hydroxy-3-(1-pent-2-ynylcyclopropyl)prop-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate
CID 86295959
methyl 7-[(2R)-2-[(E,3R)-3-hydroxy-4-methyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate;methyl 7-[(2R)-2-[(E,3S)-3-hydroxy-4-methyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate
CID 160640247
methyl 7-[(2R)-2-[(3S,4R)-3-hydroxy-4-methyl-7-phenylhept-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate
CID 118896960
7-[(2R)-2-[(3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]-N-methylsulfonylheptanamide
CID 118897098
methyl 4-[2-[(2R)-2-[(3R,4S)-3-hydroxy-4-methyldec-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoate
CID 118896858
methyl 7-[3,3-difluoro-5-[(E,3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate
CID 118160339
methyl 7-[(5R)-3,3-difluoro-5-[(E,3R,4R)-3-hydroxy-4-methylnon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate
CID 140677870
methyl 7-[2-[(3S,4S)-3-hydroxy-4-methylnon-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate
CID 118896896
methyl 7-[(2R)-2-[(3R,4R)-3-hydroxy-4-methyl-7-phenylhept-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate
CID 118691887
7-[(2R)-2-[(3R,4S)-3-hydroxy-4-methyldec-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 118896991

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(2R)-2-[(E,3R,4R)-3-hydroxy-4-propan-2-ylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate?
The IUPAC name of methyl 7-[(2R)-2-[(E,3R,4R)-3-hydroxy-4-propan-2-ylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate (CID 86295956) is methyl 7-[(2R)-2-[(E,3R,4R)-3-hydroxy-4-propan-2-ylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate.
What is the SMILES notation for methyl 7-[(2R)-2-[(E,3R,4R)-3-hydroxy-4-propan-2-ylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate?
The canonical SMILES for methyl 7-[(2R)-2-[(E,3R,4R)-3-hydroxy-4-propan-2-ylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate is CCC#CC[C@H](C(C)C)[C@H](O)/C=C/[C@H]1CCC(=O)N1CCCCCCC(=O)OC.
What is the InChIKey of methyl 7-[(2R)-2-[(E,3R,4R)-3-hydroxy-4-propan-2-ylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate?
The InChIKey is ACAZRBWYQJKXES-QRVHACKSSA-N. The full InChI is InChI=1S/C24H39NO4/c1-5-6-9-12-21(19(2)3)22(26)16-14-20-15-17-23(27)25(20)18-11-8-7-10-13-24(28)29-4/h14,16,19-22,26H,5,7-8,10-13,15,17-18H2,1-4H3/b16-14+/t20-,21+,22+/m0/s1.
What are the key properties of methyl 7-[(2R)-2-[(E,3R,4R)-3-hydroxy-4-propan-2-ylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate?
methyl 7-[(2R)-2-[(E,3R,4R)-3-hydroxy-4-propan-2-ylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate has a molecular weight of 405.58 g/mol, XLogP of 4.09, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(2R)-2-[(E,3R,4R)-3-hydroxy-4-propan-2-ylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate is sourced from PubChem (CID 86295956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).