tert-butyl (2S,3S)-5-methoxy-2-(2-methylprop-2-enyl)-3-[(2S)-2-phenylpropyl]pyrrolidine-1-carboxylate

C23H35NO3 — CID 134848206

IUPACtert-butyl (2S,3S)-5-methoxy-2-(2-methylprop-2-enyl)-3-[(2S)-2-phenylpropyl]pyrrolidine-1-carboxylate
SMILESC=C(C)C[C@H]1[C@@H](C[C@H](C)c2ccccc2)CC(OC)N1C(=O)OC(C)(C)C
InChIInChI=1S/C23H35NO3/c1-16(2)13-20-19(14-17(3)18-11-9-8-10-12-18)15-21(26-7)24(20)22(25)27-23(4,5)6/h8-12,17,19-21H,1,13-15H2,2-7H3/t17-,19-,20-,21?/m0/s1
InChIKeyCKOLWYUJDMPIIS-YSGXKHGOSA-N
MW373.54 g/mol
LogP5.74
Rot. Bonds6

About tert-butyl (2S,3S)-5-methoxy-2-(2-methylprop-2-enyl)-3-[(2S)-2-phenylpropyl]pyrrolidine-1-carboxylate

tert-butyl (2S,3S)-5-methoxy-2-(2-methylprop-2-enyl)-3-[(2S)-2-phenylpropyl]pyrrolidine-1-carboxylate (PubChem CID 134848206) has the molecular formula C23H35NO3 and a molecular weight of 373.54 g/mol. Its IUPAC name is tert-butyl (2S,3S)-5-methoxy-2-(2-methylprop-2-enyl)-3-[(2S)-2-phenylpropyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3S)-5-methoxy-2-(2-methylprop-2-enyl)-3-[(2S)-2-phenylpropyl]pyrrolidine-1-carboxylate
PubChem CID134848206
Molecular FormulaC23H35NO3
Molecular Weight373.54 g/mol
Exact Mass373.26
IUPAC Nametert-butyl (2S,3S)-5-methoxy-2-(2-methylprop-2-enyl)-3-[(2S)-2-phenylpropyl]pyrrolidine-1-carboxylate
SMILESC=C(C)C[C@H]1[C@@H](C[C@H](C)c2ccccc2)CC(OC)N1C(=O)OC(C)(C)C
InChIInChI=1S/C23H35NO3/c1-16(2)13-20-19(14-17(3)18-11-9-8-10-12-18)15-21(26-7)24(20)22(25)27-23(4,5)6/h8-12,17,19-21H,1,13-15H2,2-7H3/t17-,19-,20-,21?/m0/s1
InChIKeyCKOLWYUJDMPIIS-YSGXKHGOSA-N
XLogP5.74
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.54
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-5-methoxy-2-(2-methylprop-2-enyl)-3-[(2S)-2-phenylpropyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3S)-5-methoxy-2-(2-methylprop-2-enyl)-3-[(2S)-2-phenylpropyl]pyrrolidine-1-carboxylate (CID 134848206) is tert-butyl (2S,3S)-5-methoxy-2-(2-methylprop-2-enyl)-3-[(2S)-2-phenylpropyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3S)-5-methoxy-2-(2-methylprop-2-enyl)-3-[(2S)-2-phenylpropyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3S)-5-methoxy-2-(2-methylprop-2-enyl)-3-[(2S)-2-phenylpropyl]pyrrolidine-1-carboxylate is C=C(C)C[C@H]1[C@@H](C[C@H](C)c2ccccc2)CC(OC)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3S)-5-methoxy-2-(2-methylprop-2-enyl)-3-[(2S)-2-phenylpropyl]pyrrolidine-1-carboxylate?
The InChIKey is CKOLWYUJDMPIIS-YSGXKHGOSA-N. The full InChI is InChI=1S/C23H35NO3/c1-16(2)13-20-19(14-17(3)18-11-9-8-10-12-18)15-21(26-7)24(20)22(25)27-23(4,5)6/h8-12,17,19-21H,1,13-15H2,2-7H3/t17-,19-,20-,21?/m0/s1.
What are the key properties of tert-butyl (2S,3S)-5-methoxy-2-(2-methylprop-2-enyl)-3-[(2S)-2-phenylpropyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,3S)-5-methoxy-2-(2-methylprop-2-enyl)-3-[(2S)-2-phenylpropyl]pyrrolidine-1-carboxylate has a molecular weight of 373.54 g/mol, XLogP of 5.74, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S)-5-methoxy-2-(2-methylprop-2-enyl)-3-[(2S)-2-phenylpropyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 134848206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).