tert-butyl (2S)-1-[(2R)-2-[(1R)-1-benzoyloxy-2-methoxy-2-oxoethyl]hexanoyl]pyrrolidine-2-carboxylate

C25H35NO7 — CID 59908563

IUPACtert-butyl (2S)-1-[(2R)-2-[(1R)-1-benzoyloxy-2-methoxy-2-oxoethyl]hexanoyl]pyrrolidine-2-carboxylate
SMILESCCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)OC(C)(C)C)[C@@H](OC(=O)c1ccccc1)C(=O)OC
InChIInChI=1S/C25H35NO7/c1-6-7-14-18(20(24(30)31-5)32-22(28)17-12-9-8-10-13-17)21(27)26-16-11-15-19(26)23(29)33-25(2,3)4/h8-10,12-13,18-20H,6-7,11,14-16H2,1-5H3/t18-,19+,20-/m1/s1
InChIKeyVETYYIRZKJHOMT-HSALFYBXSA-N
MW461.56 g/mol
LogP3.52
Rot. Bonds9

About tert-butyl (2S)-1-[(2R)-2-[(1R)-1-benzoyloxy-2-methoxy-2-oxoethyl]hexanoyl]pyrrolidine-2-carboxylate

tert-butyl (2S)-1-[(2R)-2-[(1R)-1-benzoyloxy-2-methoxy-2-oxoethyl]hexanoyl]pyrrolidine-2-carboxylate (PubChem CID 59908563) has the molecular formula C25H35NO7 and a molecular weight of 461.56 g/mol. Its IUPAC name is tert-butyl (2S)-1-[(2R)-2-[(1R)-1-benzoyloxy-2-methoxy-2-oxoethyl]hexanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-1-[(2R)-2-[(1R)-1-benzoyloxy-2-methoxy-2-oxoethyl]hexanoyl]pyrrolidine-2-carboxylate
PubChem CID59908563
Molecular FormulaC25H35NO7
Molecular Weight461.56 g/mol
Exact Mass461.24
IUPAC Nametert-butyl (2S)-1-[(2R)-2-[(1R)-1-benzoyloxy-2-methoxy-2-oxoethyl]hexanoyl]pyrrolidine-2-carboxylate
SMILESCCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)OC(C)(C)C)[C@@H](OC(=O)c1ccccc1)C(=O)OC
InChIInChI=1S/C25H35NO7/c1-6-7-14-18(20(24(30)31-5)32-22(28)17-12-9-8-10-13-17)21(27)26-16-11-15-19(26)23(29)33-25(2,3)4/h8-10,12-13,18-20H,6-7,11,14-16H2,1-5H3/t18-,19+,20-/m1/s1
InChIKeyVETYYIRZKJHOMT-HSALFYBXSA-N
XLogP3.52
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl (2S)-1-[(2R)-2-[(1R)-1-benzoyloxy-2-methoxy-2-oxoethyl]hexanoyl]pyrrolidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-1-[(2R)-2-[(1R)-1-benzoyloxy-2-methoxy-2-oxoethyl]hexanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S)-1-[(2R)-2-[(1R)-1-benzoyloxy-2-methoxy-2-oxoethyl]hexanoyl]pyrrolidine-2-carboxylate (CID 59908563) is tert-butyl (2S)-1-[(2R)-2-[(1R)-1-benzoyloxy-2-methoxy-2-oxoethyl]hexanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-1-[(2R)-2-[(1R)-1-benzoyloxy-2-methoxy-2-oxoethyl]hexanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-1-[(2R)-2-[(1R)-1-benzoyloxy-2-methoxy-2-oxoethyl]hexanoyl]pyrrolidine-2-carboxylate is CCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)OC(C)(C)C)[C@@H](OC(=O)c1ccccc1)C(=O)OC.
What is the InChIKey of tert-butyl (2S)-1-[(2R)-2-[(1R)-1-benzoyloxy-2-methoxy-2-oxoethyl]hexanoyl]pyrrolidine-2-carboxylate?
The InChIKey is VETYYIRZKJHOMT-HSALFYBXSA-N. The full InChI is InChI=1S/C25H35NO7/c1-6-7-14-18(20(24(30)31-5)32-22(28)17-12-9-8-10-13-17)21(27)26-16-11-15-19(26)23(29)33-25(2,3)4/h8-10,12-13,18-20H,6-7,11,14-16H2,1-5H3/t18-,19+,20-/m1/s1.
What are the key properties of tert-butyl (2S)-1-[(2R)-2-[(1R)-1-benzoyloxy-2-methoxy-2-oxoethyl]hexanoyl]pyrrolidine-2-carboxylate?
tert-butyl (2S)-1-[(2R)-2-[(1R)-1-benzoyloxy-2-methoxy-2-oxoethyl]hexanoyl]pyrrolidine-2-carboxylate has a molecular weight of 461.56 g/mol, XLogP of 3.52, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-1-[(2R)-2-[(1R)-1-benzoyloxy-2-methoxy-2-oxoethyl]hexanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 59908563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).