methyl (Z)-7-(3,3-dimethoxypyrrolidin-2-yl)hept-5-enoate

C14H25NO4 — CID 59659430

IUPACmethyl (Z)-7-(3,3-dimethoxypyrrolidin-2-yl)hept-5-enoate
SMILESCOC(=O)CCC/C=C\CC1NCCC1(OC)OC
InChIInChI=1S/C14H25NO4/c1-17-13(16)9-7-5-4-6-8-12-14(18-2,19-3)10-11-15-12/h4,6,12,15H,5,7-11H2,1-3H3/b6-4-
InChIKeySYHUHCRXFLDYCR-XQRVVYSFSA-N
MW271.36 g/mol
LogP1.63
Rot. Bonds8

About methyl (Z)-7-(3,3-dimethoxypyrrolidin-2-yl)hept-5-enoate

methyl (Z)-7-(3,3-dimethoxypyrrolidin-2-yl)hept-5-enoate (PubChem CID 59659430) has the molecular formula C14H25NO4 and a molecular weight of 271.36 g/mol. Its IUPAC name is methyl (Z)-7-(3,3-dimethoxypyrrolidin-2-yl)hept-5-enoate.

Molecular Properties

Compound Namemethyl (Z)-7-(3,3-dimethoxypyrrolidin-2-yl)hept-5-enoate
PubChem CID59659430
Molecular FormulaC14H25NO4
Molecular Weight271.36 g/mol
Exact Mass271.18
IUPAC Namemethyl (Z)-7-(3,3-dimethoxypyrrolidin-2-yl)hept-5-enoate
SMILESCOC(=O)CCC/C=C\CC1NCCC1(OC)OC
InChIInChI=1S/C14H25NO4/c1-17-13(16)9-7-5-4-6-8-12-14(18-2,19-3)10-11-15-12/h4,6,12,15H,5,7-11H2,1-3H3/b6-4-
InChIKeySYHUHCRXFLDYCR-XQRVVYSFSA-N
XLogP1.63
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 7-[(2S)-3,3-dimethoxy-1-(3-oxooctyl)pyrrolidin-2-yl]hept-5-enoate
CID 91176674
methyl 7-[(1S,2R)-2-formylcyclopentyl]hept-5-enoate
CID 57105862
methyl (Z)-7-hydroxyhept-5-enoate
CID 15586879
methyl dec-5-enoate
CID 54534253
methyl undeca-5,9-dienoate
CID 57288687
methyl (Z)-7-[(1R,2R)-2-[(E)-3-oxoprop-1-enyl]cyclopentyl]hept-5-enoate
CID 101083438
dimethyl (E)-triacont-15-enedioate
CID 10767955
methanimine;methyl (Z)-7-(2-bicyclo[2.2.0]hexanyl)hept-5-enoate
CID 142016184
methyl (Z)-7-[(1R,2R,3R,4S)-3-(hydroxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoate
CID 13240967
methyl (Z)-undec-5-enoate
CID 11469683
methyl 7-chlorohept-5-enoate
CID 54573393
methyl (Z)-6-(1-formylcyclopropyl)hex-5-enoate
CID 121220584

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-7-(3,3-dimethoxypyrrolidin-2-yl)hept-5-enoate?
The IUPAC name of methyl (Z)-7-(3,3-dimethoxypyrrolidin-2-yl)hept-5-enoate (CID 59659430) is methyl (Z)-7-(3,3-dimethoxypyrrolidin-2-yl)hept-5-enoate.
What is the SMILES notation for methyl (Z)-7-(3,3-dimethoxypyrrolidin-2-yl)hept-5-enoate?
The canonical SMILES for methyl (Z)-7-(3,3-dimethoxypyrrolidin-2-yl)hept-5-enoate is COC(=O)CCC/C=C\CC1NCCC1(OC)OC.
What is the InChIKey of methyl (Z)-7-(3,3-dimethoxypyrrolidin-2-yl)hept-5-enoate?
The InChIKey is SYHUHCRXFLDYCR-XQRVVYSFSA-N. The full InChI is InChI=1S/C14H25NO4/c1-17-13(16)9-7-5-4-6-8-12-14(18-2,19-3)10-11-15-12/h4,6,12,15H,5,7-11H2,1-3H3/b6-4-.
What are the key properties of methyl (Z)-7-(3,3-dimethoxypyrrolidin-2-yl)hept-5-enoate?
methyl (Z)-7-(3,3-dimethoxypyrrolidin-2-yl)hept-5-enoate has a molecular weight of 271.36 g/mol, XLogP of 1.63, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-7-(3,3-dimethoxypyrrolidin-2-yl)hept-5-enoate is sourced from PubChem (CID 59659430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).