methyl 7-[(2S)-3,3-dimethoxy-1-(3-oxooctyl)pyrrolidin-2-yl]hept-5-enoate

C22H39NO5 — CID 91176674

IUPACmethyl 7-[(2S)-3,3-dimethoxy-1-(3-oxooctyl)pyrrolidin-2-yl]hept-5-enoate
SMILESCCCCCC(=O)CCN1CCC(OC)(OC)[C@@H]1CC=CCCCC(=O)OC
InChIInChI=1S/C22H39NO5/c1-5-6-9-12-19(24)15-17-23-18-16-22(27-3,28-4)20(23)13-10-7-8-11-14-21(25)26-2/h7,10,20H,5-6,8-9,11-18H2,1-4H3/t20-/m0/s1
InChIKeyPIZURCSWIKXZTH-FQEVSTJZSA-N
MW397.56 g/mol
LogP3.88
Rot. Bonds15

About methyl 7-[(2S)-3,3-dimethoxy-1-(3-oxooctyl)pyrrolidin-2-yl]hept-5-enoate

methyl 7-[(2S)-3,3-dimethoxy-1-(3-oxooctyl)pyrrolidin-2-yl]hept-5-enoate (PubChem CID 91176674) has the molecular formula C22H39NO5 and a molecular weight of 397.56 g/mol. Its IUPAC name is methyl 7-[(2S)-3,3-dimethoxy-1-(3-oxooctyl)pyrrolidin-2-yl]hept-5-enoate.

Molecular Properties

Compound Namemethyl 7-[(2S)-3,3-dimethoxy-1-(3-oxooctyl)pyrrolidin-2-yl]hept-5-enoate
PubChem CID91176674
Molecular FormulaC22H39NO5
Molecular Weight397.56 g/mol
Exact Mass397.28
IUPAC Namemethyl 7-[(2S)-3,3-dimethoxy-1-(3-oxooctyl)pyrrolidin-2-yl]hept-5-enoate
SMILESCCCCCC(=O)CCN1CCC(OC)(OC)[C@@H]1CC=CCCCC(=O)OC
InChIInChI=1S/C22H39NO5/c1-5-6-9-12-19(24)15-17-23-18-16-22(27-3,28-4)20(23)13-10-7-8-11-14-21(25)26-2/h7,10,20H,5-6,8-9,11-18H2,1-4H3/t20-/m0/s1
InChIKeyPIZURCSWIKXZTH-FQEVSTJZSA-N
XLogP3.88
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.56
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl dec-5-enoate
CID 54534253
methyl (Z)-undec-5-enoate
CID 11469683
methyl (Z)-7-[(2R,3R)-5-hydroxy-2-(3-oxooctyl)-3-sulfanylcyclopentyl]hept-5-enoate
CID 87430254
methyl 7-[(2R,3R,5S)-5-hydroxy-2-(3-oxooctyl)-3-sulfanylcyclopentyl]hept-5-enoate
CID 90794857
methyl (E)-octadec-7-enoate
CID 5364440
methyl dodec-5-enoate
CID 86010951
methyl (Z)-octadec-9-enoate
CID 5364509
methyl (Z)-dotriacont-15-enoate
CID 100966062
methyl octadec-7-enoate
CID 543314
methyl (Z)-octadec-12-enoate
CID 12963317
methyl (E)-octadec-12-enoate
CID 5364503
methyl (E)-hexadec-11-enoate
CID 5364696

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(2S)-3,3-dimethoxy-1-(3-oxooctyl)pyrrolidin-2-yl]hept-5-enoate?
The IUPAC name of methyl 7-[(2S)-3,3-dimethoxy-1-(3-oxooctyl)pyrrolidin-2-yl]hept-5-enoate (CID 91176674) is methyl 7-[(2S)-3,3-dimethoxy-1-(3-oxooctyl)pyrrolidin-2-yl]hept-5-enoate.
What is the SMILES notation for methyl 7-[(2S)-3,3-dimethoxy-1-(3-oxooctyl)pyrrolidin-2-yl]hept-5-enoate?
The canonical SMILES for methyl 7-[(2S)-3,3-dimethoxy-1-(3-oxooctyl)pyrrolidin-2-yl]hept-5-enoate is CCCCCC(=O)CCN1CCC(OC)(OC)[C@@H]1CC=CCCCC(=O)OC.
What is the InChIKey of methyl 7-[(2S)-3,3-dimethoxy-1-(3-oxooctyl)pyrrolidin-2-yl]hept-5-enoate?
The InChIKey is PIZURCSWIKXZTH-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H39NO5/c1-5-6-9-12-19(24)15-17-23-18-16-22(27-3,28-4)20(23)13-10-7-8-11-14-21(25)26-2/h7,10,20H,5-6,8-9,11-18H2,1-4H3/t20-/m0/s1.
What are the key properties of methyl 7-[(2S)-3,3-dimethoxy-1-(3-oxooctyl)pyrrolidin-2-yl]hept-5-enoate?
methyl 7-[(2S)-3,3-dimethoxy-1-(3-oxooctyl)pyrrolidin-2-yl]hept-5-enoate has a molecular weight of 397.56 g/mol, XLogP of 3.88, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(2S)-3,3-dimethoxy-1-(3-oxooctyl)pyrrolidin-2-yl]hept-5-enoate is sourced from PubChem (CID 91176674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).