methyl (6S,8S)-5-oxo-6-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate

C19H20F3NO6 — CID 139185175

IUPACmethyl (6S,8S)-5-oxo-6-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate
SMILESCOC(=O)[C@@]12CCCN1C(=O)[C@@H](OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F)C2
InChIInChI=1S/C19H20F3NO6/c1-27-15(25)17-9-6-10-23(17)14(24)13(11-17)29-16(26)18(28-2,19(20,21)22)12-7-4-3-5-8-12/h3-5,7-8,13H,6,9-11H2,1-2H3/t13-,17-,18+/m0/s1
InChIKeyNQIUKKYLKYOFMH-DOPJRALCSA-N
MW415.36 g/mol
LogP1.94
Rot. Bonds5

About methyl (6S,8S)-5-oxo-6-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate

methyl (6S,8S)-5-oxo-6-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate (PubChem CID 139185175) has the molecular formula C19H20F3NO6 and a molecular weight of 415.36 g/mol. Its IUPAC name is methyl (6S,8S)-5-oxo-6-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate.

Molecular Properties

Compound Namemethyl (6S,8S)-5-oxo-6-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate
PubChem CID139185175
Molecular FormulaC19H20F3NO6
Molecular Weight415.36 g/mol
Exact Mass415.12
IUPAC Namemethyl (6S,8S)-5-oxo-6-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate
SMILESCOC(=O)[C@@]12CCCN1C(=O)[C@@H](OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F)C2
InChIInChI=1S/C19H20F3NO6/c1-27-15(25)17-9-6-10-23(17)14(24)13(11-17)29-16(26)18(28-2,19(20,21)22)12-7-4-3-5-8-12/h3-5,7-8,13H,6,9-11H2,1-2H3/t13-,17-,18+/m0/s1
InChIKeyNQIUKKYLKYOFMH-DOPJRALCSA-N
XLogP1.94
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.36
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (6S,8S)-5-oxo-6-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (6S,8S)-5-oxo-6-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate?
The IUPAC name of methyl (6S,8S)-5-oxo-6-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate (CID 139185175) is methyl (6S,8S)-5-oxo-6-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate.
What is the SMILES notation for methyl (6S,8S)-5-oxo-6-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate?
The canonical SMILES for methyl (6S,8S)-5-oxo-6-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate is COC(=O)[C@@]12CCCN1C(=O)[C@@H](OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F)C2.
What is the InChIKey of methyl (6S,8S)-5-oxo-6-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate?
The InChIKey is NQIUKKYLKYOFMH-DOPJRALCSA-N. The full InChI is InChI=1S/C19H20F3NO6/c1-27-15(25)17-9-6-10-23(17)14(24)13(11-17)29-16(26)18(28-2,19(20,21)22)12-7-4-3-5-8-12/h3-5,7-8,13H,6,9-11H2,1-2H3/t13-,17-,18+/m0/s1.
What are the key properties of methyl (6S,8S)-5-oxo-6-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate?
methyl (6S,8S)-5-oxo-6-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate has a molecular weight of 415.36 g/mol, XLogP of 1.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S,8S)-5-oxo-6-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate is sourced from PubChem (CID 139185175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).