[(2S)-1-[(E,2S,3S)-2,4-dimethyl-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydodec-4-enyl]pyrrolidin-2-yl]methyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C39H51F6NO6 — CID 23243633

IUPAC[(2S)-1-[(E,2S,3S)-2,4-dimethyl-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydodec-4-enyl]pyrrolidin-2-yl]methyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCCCCCCC/C=C(\C)[C@@H](OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F)[C@@H](C)CN1CCC[C@H]1COC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C39H51F6NO6/c1-6-7-8-9-10-13-19-28(2)33(52-35(48)37(50-5,39(43,44)45)31-22-16-12-17-23-31)29(3)26-46-25-18-24-32(46)27-51-34(47)36(49-4,38(40,41)42)30-20-14-11-15-21-30/h11-12,14-17,19-23,29,32-33H,6-10,13,18,24-27H2,1-5H3/b28-19+/t29-,32-,33+,36-,37-/m0/s1
InChIKeyBLOULSAOOAHCKR-QDPUMNRSSA-N
MW743.83 g/mol
LogP9.06
Rot. Bonds19

About [(2S)-1-[(E,2S,3S)-2,4-dimethyl-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydodec-4-enyl]pyrrolidin-2-yl]methyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(2S)-1-[(E,2S,3S)-2,4-dimethyl-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydodec-4-enyl]pyrrolidin-2-yl]methyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 23243633) has the molecular formula C39H51F6NO6 and a molecular weight of 743.83 g/mol. Its IUPAC name is [(2S)-1-[(E,2S,3S)-2,4-dimethyl-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydodec-4-enyl]pyrrolidin-2-yl]methyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(2S)-1-[(E,2S,3S)-2,4-dimethyl-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydodec-4-enyl]pyrrolidin-2-yl]methyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID23243633
Molecular FormulaC39H51F6NO6
Molecular Weight743.83 g/mol
Exact Mass743.36
IUPAC Name[(2S)-1-[(E,2S,3S)-2,4-dimethyl-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydodec-4-enyl]pyrrolidin-2-yl]methyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCCCCCCC/C=C(\C)[C@@H](OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F)[C@@H](C)CN1CCC[C@H]1COC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C39H51F6NO6/c1-6-7-8-9-10-13-19-28(2)33(52-35(48)37(50-5,39(43,44)45)31-22-16-12-17-23-31)29(3)26-46-25-18-24-32(46)27-51-34(47)36(49-4,38(40,41)42)30-20-14-11-15-21-30/h11-12,14-17,19-23,29,32-33H,6-10,13,18,24-27H2,1-5H3/b28-19+/t29-,32-,33+,36-,37-/m0/s1
InChIKeyBLOULSAOOAHCKR-QDPUMNRSSA-N
XLogP9.06
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.83
LogP ≤ 59.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2S)-1-[(E,2S,3S)-2,4-dimethyl-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydodec-4-enyl]pyrrolidin-2-yl]methyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(E,2S,3S)-2,4-dimethyl-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydodec-4-enyl]pyrrolidin-2-yl]methyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(2S)-1-[(E,2S,3S)-2,4-dimethyl-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydodec-4-enyl]pyrrolidin-2-yl]methyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 23243633) is [(2S)-1-[(E,2S,3S)-2,4-dimethyl-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydodec-4-enyl]pyrrolidin-2-yl]methyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(2S)-1-[(E,2S,3S)-2,4-dimethyl-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydodec-4-enyl]pyrrolidin-2-yl]methyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(2S)-1-[(E,2S,3S)-2,4-dimethyl-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydodec-4-enyl]pyrrolidin-2-yl]methyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is CCCCCCC/C=C(\C)[C@@H](OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F)[C@@H](C)CN1CCC[C@H]1COC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F.
What is the InChIKey of [(2S)-1-[(E,2S,3S)-2,4-dimethyl-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydodec-4-enyl]pyrrolidin-2-yl]methyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is BLOULSAOOAHCKR-QDPUMNRSSA-N. The full InChI is InChI=1S/C39H51F6NO6/c1-6-7-8-9-10-13-19-28(2)33(52-35(48)37(50-5,39(43,44)45)31-22-16-12-17-23-31)29(3)26-46-25-18-24-32(46)27-51-34(47)36(49-4,38(40,41)42)30-20-14-11-15-21-30/h11-12,14-17,19-23,29,32-33H,6-10,13,18,24-27H2,1-5H3/b28-19+/t29-,32-,33+,36-,37-/m0/s1.
What are the key properties of [(2S)-1-[(E,2S,3S)-2,4-dimethyl-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydodec-4-enyl]pyrrolidin-2-yl]methyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(2S)-1-[(E,2S,3S)-2,4-dimethyl-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydodec-4-enyl]pyrrolidin-2-yl]methyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 743.83 g/mol, XLogP of 9.06, 19 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(E,2S,3S)-2,4-dimethyl-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydodec-4-enyl]pyrrolidin-2-yl]methyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 23243633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).