methyl 7-[(5R)-3,3-difluoro-5-[(E)-3-methyloct-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate

C21H35F2NO3 — CID 162566735

IUPACmethyl 7-[(5R)-3,3-difluoro-5-[(E)-3-methyloct-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate
SMILESCCCCCC(C)/C=C/[C@H]1CC(F)(F)C(=O)N1CCCCCCC(=O)OC
InChIInChI=1S/C21H35F2NO3/c1-4-5-8-11-17(2)13-14-18-16-21(22,23)20(26)24(18)15-10-7-6-9-12-19(25)27-3/h13-14,17-18H,4-12,15-16H2,1-3H3/b14-13+/t17?,18-/m0/s1
InChIKeyKUJOCCMNHNIFNS-DPEUEHSCSA-N
MW387.51 g/mol
LogP5.12
Rot. Bonds13

About methyl 7-[(5R)-3,3-difluoro-5-[(E)-3-methyloct-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate

methyl 7-[(5R)-3,3-difluoro-5-[(E)-3-methyloct-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate (PubChem CID 162566735) has the molecular formula C21H35F2NO3 and a molecular weight of 387.51 g/mol. Its IUPAC name is methyl 7-[(5R)-3,3-difluoro-5-[(E)-3-methyloct-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(5R)-3,3-difluoro-5-[(E)-3-methyloct-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate
PubChem CID162566735
Molecular FormulaC21H35F2NO3
Molecular Weight387.51 g/mol
Exact Mass387.26
IUPAC Namemethyl 7-[(5R)-3,3-difluoro-5-[(E)-3-methyloct-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate
SMILESCCCCCC(C)/C=C/[C@H]1CC(F)(F)C(=O)N1CCCCCCC(=O)OC
InChIInChI=1S/C21H35F2NO3/c1-4-5-8-11-17(2)13-14-18-16-21(22,23)20(26)24(18)15-10-7-6-9-12-19(25)27-3/h13-14,17-18H,4-12,15-16H2,1-3H3/b14-13+/t17?,18-/m0/s1
InChIKeyKUJOCCMNHNIFNS-DPEUEHSCSA-N
XLogP5.12
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.51
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[(5R)-3,3-difluoro-5-[(E)-3-methyloct-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate?
The IUPAC name of methyl 7-[(5R)-3,3-difluoro-5-[(E)-3-methyloct-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate (CID 162566735) is methyl 7-[(5R)-3,3-difluoro-5-[(E)-3-methyloct-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate.
What is the SMILES notation for methyl 7-[(5R)-3,3-difluoro-5-[(E)-3-methyloct-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate?
The canonical SMILES for methyl 7-[(5R)-3,3-difluoro-5-[(E)-3-methyloct-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate is CCCCCC(C)/C=C/[C@H]1CC(F)(F)C(=O)N1CCCCCCC(=O)OC.
What is the InChIKey of methyl 7-[(5R)-3,3-difluoro-5-[(E)-3-methyloct-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate?
The InChIKey is KUJOCCMNHNIFNS-DPEUEHSCSA-N. The full InChI is InChI=1S/C21H35F2NO3/c1-4-5-8-11-17(2)13-14-18-16-21(22,23)20(26)24(18)15-10-7-6-9-12-19(25)27-3/h13-14,17-18H,4-12,15-16H2,1-3H3/b14-13+/t17?,18-/m0/s1.
What are the key properties of methyl 7-[(5R)-3,3-difluoro-5-[(E)-3-methyloct-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate?
methyl 7-[(5R)-3,3-difluoro-5-[(E)-3-methyloct-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate has a molecular weight of 387.51 g/mol, XLogP of 5.12, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(5R)-3,3-difluoro-5-[(E)-3-methyloct-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate is sourced from PubChem (CID 162566735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).