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

C22H35NO4 — CID 86295325

IUPACmethyl 7-[(2R)-2-[(E,3R,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate
SMILESCCC#CC[C@H](C)[C@@H](O)/C=C/[C@H]1CCC(=O)N1CCCCCCC(=O)OC
InChIInChI=1S/C22H35NO4/c1-4-5-8-11-18(2)20(24)15-13-19-14-16-21(25)23(19)17-10-7-6-9-12-22(26)27-3/h13,15,18-20,24H,4,6-7,9-12,14,16-17H2,1-3H3/b15-13+/t18-,19-,20-/m0/s1
InChIKeyDNPJRUISCQSSCL-KSAIBFCDSA-N
MW377.53 g/mol
LogP3.46
Rot. Bonds11

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

methyl 7-[(2R)-2-[(E,3R,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate (PubChem CID 86295325) has the molecular formula C22H35NO4 and a molecular weight of 377.53 g/mol. Its IUPAC name is methyl 7-[(2R)-2-[(E,3R,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(2R)-2-[(E,3R,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate
PubChem CID86295325
Molecular FormulaC22H35NO4
Molecular Weight377.53 g/mol
Exact Mass377.26
IUPAC Namemethyl 7-[(2R)-2-[(E,3R,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate
SMILESCCC#CC[C@H](C)[C@@H](O)/C=C/[C@H]1CCC(=O)N1CCCCCCC(=O)OC
InChIInChI=1S/C22H35NO4/c1-4-5-8-11-18(2)20(24)15-13-19-14-16-21(25)23(19)17-10-7-6-9-12-22(26)27-3/h13,15,18-20,24H,4,6-7,9-12,14,16-17H2,1-3H3/b15-13+/t18-,19-,20-/m0/s1
InChIKeyDNPJRUISCQSSCL-KSAIBFCDSA-N
XLogP3.46
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 53.46
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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Frequently Asked Questions

What is the IUPAC name of methyl 7-[(2R)-2-[(E,3R,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate?
The IUPAC name of methyl 7-[(2R)-2-[(E,3R,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate (CID 86295325) is methyl 7-[(2R)-2-[(E,3R,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate.
What is the SMILES notation for methyl 7-[(2R)-2-[(E,3R,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate?
The canonical SMILES for methyl 7-[(2R)-2-[(E,3R,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate is CCC#CC[C@H](C)[C@@H](O)/C=C/[C@H]1CCC(=O)N1CCCCCCC(=O)OC.
What is the InChIKey of methyl 7-[(2R)-2-[(E,3R,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate?
The InChIKey is DNPJRUISCQSSCL-KSAIBFCDSA-N. The full InChI is InChI=1S/C22H35NO4/c1-4-5-8-11-18(2)20(24)15-13-19-14-16-21(25)23(19)17-10-7-6-9-12-22(26)27-3/h13,15,18-20,24H,4,6-7,9-12,14,16-17H2,1-3H3/b15-13+/t18-,19-,20-/m0/s1.
What are the key properties of methyl 7-[(2R)-2-[(E,3R,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate?
methyl 7-[(2R)-2-[(E,3R,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate has a molecular weight of 377.53 g/mol, XLogP of 3.46, 11 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,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate is sourced from PubChem (CID 86295325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).