tert-butyl (2S,3S,5R)-2-benzyl-5-nonyl-3-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxypyrrolidine-1-carboxylate

C35H48F3NO5 — CID 10348910

IUPACtert-butyl (2S,3S,5R)-2-benzyl-5-nonyl-3-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxypyrrolidine-1-carboxylate
SMILESCCCCCCCCC[C@@H]1C[C@H](OC(=O)C(OC)(c2ccccc2)C(F)(F)F)[C@H](Cc2ccccc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C35H48F3NO5/c1-6-7-8-9-10-11-18-23-28-25-30(43-31(40)34(42-5,35(36,37)38)27-21-16-13-17-22-27)29(24-26-19-14-12-15-20-26)39(28)32(41)44-33(2,3)4/h12-17,19-22,28-30H,6-11,18,23-25H2,1-5H3/t28-,29+,30+,34?/m1/s1
InChIKeyCVGUXBVWHYPSGV-RTQFTORMSA-N
MW619.77 g/mol
LogP8.76
Rot. Bonds14

About tert-butyl (2S,3S,5R)-2-benzyl-5-nonyl-3-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxypyrrolidine-1-carboxylate

tert-butyl (2S,3S,5R)-2-benzyl-5-nonyl-3-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxypyrrolidine-1-carboxylate (PubChem CID 10348910) has the molecular formula C35H48F3NO5 and a molecular weight of 619.77 g/mol. Its IUPAC name is tert-butyl (2S,3S,5R)-2-benzyl-5-nonyl-3-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3S,5R)-2-benzyl-5-nonyl-3-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxypyrrolidine-1-carboxylate
PubChem CID10348910
Molecular FormulaC35H48F3NO5
Molecular Weight619.77 g/mol
Exact Mass619.35
IUPAC Nametert-butyl (2S,3S,5R)-2-benzyl-5-nonyl-3-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxypyrrolidine-1-carboxylate
SMILESCCCCCCCCC[C@@H]1C[C@H](OC(=O)C(OC)(c2ccccc2)C(F)(F)F)[C@H](Cc2ccccc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C35H48F3NO5/c1-6-7-8-9-10-11-18-23-28-25-30(43-31(40)34(42-5,35(36,37)38)27-21-16-13-17-22-27)29(24-26-19-14-12-15-20-26)39(28)32(41)44-33(2,3)4/h12-17,19-22,28-30H,6-11,18,23-25H2,1-5H3/t28-,29+,30+,34?/m1/s1
InChIKeyCVGUXBVWHYPSGV-RTQFTORMSA-N
XLogP8.76
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.77
LogP ≤ 58.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S,5R)-2-benzyl-5-nonyl-3-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3S,5R)-2-benzyl-5-nonyl-3-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxypyrrolidine-1-carboxylate (CID 10348910) is tert-butyl (2S,3S,5R)-2-benzyl-5-nonyl-3-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3S,5R)-2-benzyl-5-nonyl-3-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3S,5R)-2-benzyl-5-nonyl-3-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxypyrrolidine-1-carboxylate is CCCCCCCCC[C@@H]1C[C@H](OC(=O)C(OC)(c2ccccc2)C(F)(F)F)[C@H](Cc2ccccc2)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3S,5R)-2-benzyl-5-nonyl-3-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxypyrrolidine-1-carboxylate?
The InChIKey is CVGUXBVWHYPSGV-RTQFTORMSA-N. The full InChI is InChI=1S/C35H48F3NO5/c1-6-7-8-9-10-11-18-23-28-25-30(43-31(40)34(42-5,35(36,37)38)27-21-16-13-17-22-27)29(24-26-19-14-12-15-20-26)39(28)32(41)44-33(2,3)4/h12-17,19-22,28-30H,6-11,18,23-25H2,1-5H3/t28-,29+,30+,34?/m1/s1.
What are the key properties of tert-butyl (2S,3S,5R)-2-benzyl-5-nonyl-3-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxypyrrolidine-1-carboxylate?
tert-butyl (2S,3S,5R)-2-benzyl-5-nonyl-3-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxypyrrolidine-1-carboxylate has a molecular weight of 619.77 g/mol, XLogP of 8.76, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S,5R)-2-benzyl-5-nonyl-3-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 10348910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).