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

C22H37NO4 — CID 118896896

IUPACmethyl 7-[2-[(3S,4S)-3-hydroxy-4-methylnon-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate
SMILESCCC#CC[C@H](C)[C@@H](O)CCC1CCC(=O)N1CCCCCCC(=O)OC
InChIInChI=1S/C22H37NO4/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/h18-20,24H,4,6-7,9-17H2,1-3H3/t18-,19?,20-/m0/s1
InChIKeyJTLRKIGJTKOWSW-WMEOFMBSSA-N
MW379.54 g/mol
LogP3.68
Rot. Bonds12

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

methyl 7-[2-[(3S,4S)-3-hydroxy-4-methylnon-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate (PubChem CID 118896896) has the molecular formula C22H37NO4 and a molecular weight of 379.54 g/mol. Its IUPAC name is methyl 7-[2-[(3S,4S)-3-hydroxy-4-methylnon-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[2-[(3S,4S)-3-hydroxy-4-methylnon-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate
PubChem CID118896896
Molecular FormulaC22H37NO4
Molecular Weight379.54 g/mol
Exact Mass379.27
IUPAC Namemethyl 7-[2-[(3S,4S)-3-hydroxy-4-methylnon-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate
SMILESCCC#CC[C@H](C)[C@@H](O)CCC1CCC(=O)N1CCCCCCC(=O)OC
InChIInChI=1S/C22H37NO4/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/h18-20,24H,4,6-7,9-17H2,1-3H3/t18-,19?,20-/m0/s1
InChIKeyJTLRKIGJTKOWSW-WMEOFMBSSA-N
XLogP3.68
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.54
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[2-[(3S,4S)-3-hydroxy-4-methylnon-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate?
The IUPAC name of methyl 7-[2-[(3S,4S)-3-hydroxy-4-methylnon-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate (CID 118896896) is methyl 7-[2-[(3S,4S)-3-hydroxy-4-methylnon-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate.
What is the SMILES notation for methyl 7-[2-[(3S,4S)-3-hydroxy-4-methylnon-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate?
The canonical SMILES for methyl 7-[2-[(3S,4S)-3-hydroxy-4-methylnon-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate is CCC#CC[C@H](C)[C@@H](O)CCC1CCC(=O)N1CCCCCCC(=O)OC.
What is the InChIKey of methyl 7-[2-[(3S,4S)-3-hydroxy-4-methylnon-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate?
The InChIKey is JTLRKIGJTKOWSW-WMEOFMBSSA-N. The full InChI is InChI=1S/C22H37NO4/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/h18-20,24H,4,6-7,9-17H2,1-3H3/t18-,19?,20-/m0/s1.
What are the key properties of methyl 7-[2-[(3S,4S)-3-hydroxy-4-methylnon-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate?
methyl 7-[2-[(3S,4S)-3-hydroxy-4-methylnon-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate has a molecular weight of 379.54 g/mol, XLogP of 3.68, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[2-[(3S,4S)-3-hydroxy-4-methylnon-6-ynyl]-5-oxopyrrolidin-1-yl]heptanoate is sourced from PubChem (CID 118896896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).