tert-butyl (2S,4R)-4-acetyloxy-1-[(2R)-2-(2-methoxy-2-oxoethyl)hexanoyl]pyrrolidine-2-carboxylate

C20H33NO7 — CID 23520175

IUPACtert-butyl (2S,4R)-4-acetyloxy-1-[(2R)-2-(2-methoxy-2-oxoethyl)hexanoyl]pyrrolidine-2-carboxylate
SMILESCCCC[C@H](CC(=O)OC)C(=O)N1C[C@H](OC(C)=O)C[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C20H33NO7/c1-7-8-9-14(10-17(23)26-6)18(24)21-12-15(27-13(2)22)11-16(21)19(25)28-20(3,4)5/h14-16H,7-12H2,1-6H3/t14-,15-,16+/m1/s1
InChIKeyLOUSBELFSJFQCK-OAGGEKHMSA-N
MW399.48 g/mol
LogP2.23
Rot. Bonds8

About tert-butyl (2S,4R)-4-acetyloxy-1-[(2R)-2-(2-methoxy-2-oxoethyl)hexanoyl]pyrrolidine-2-carboxylate

tert-butyl (2S,4R)-4-acetyloxy-1-[(2R)-2-(2-methoxy-2-oxoethyl)hexanoyl]pyrrolidine-2-carboxylate (PubChem CID 23520175) has the molecular formula C20H33NO7 and a molecular weight of 399.48 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-acetyloxy-1-[(2R)-2-(2-methoxy-2-oxoethyl)hexanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-4-acetyloxy-1-[(2R)-2-(2-methoxy-2-oxoethyl)hexanoyl]pyrrolidine-2-carboxylate
PubChem CID23520175
Molecular FormulaC20H33NO7
Molecular Weight399.48 g/mol
Exact Mass399.23
IUPAC Nametert-butyl (2S,4R)-4-acetyloxy-1-[(2R)-2-(2-methoxy-2-oxoethyl)hexanoyl]pyrrolidine-2-carboxylate
SMILESCCCC[C@H](CC(=O)OC)C(=O)N1C[C@H](OC(C)=O)C[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C20H33NO7/c1-7-8-9-14(10-17(23)26-6)18(24)21-12-15(27-13(2)22)11-16(21)19(25)28-20(3,4)5/h14-16H,7-12H2,1-6H3/t14-,15-,16+/m1/s1
InChIKeyLOUSBELFSJFQCK-OAGGEKHMSA-N
XLogP2.23
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-acetyloxy-1-[(2R)-2-(2-methoxy-2-oxoethyl)hexanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-4-acetyloxy-1-[(2R)-2-(2-methoxy-2-oxoethyl)hexanoyl]pyrrolidine-2-carboxylate (CID 23520175) is tert-butyl (2S,4R)-4-acetyloxy-1-[(2R)-2-(2-methoxy-2-oxoethyl)hexanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-4-acetyloxy-1-[(2R)-2-(2-methoxy-2-oxoethyl)hexanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-4-acetyloxy-1-[(2R)-2-(2-methoxy-2-oxoethyl)hexanoyl]pyrrolidine-2-carboxylate is CCCC[C@H](CC(=O)OC)C(=O)N1C[C@H](OC(C)=O)C[C@H]1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,4R)-4-acetyloxy-1-[(2R)-2-(2-methoxy-2-oxoethyl)hexanoyl]pyrrolidine-2-carboxylate?
The InChIKey is LOUSBELFSJFQCK-OAGGEKHMSA-N. The full InChI is InChI=1S/C20H33NO7/c1-7-8-9-14(10-17(23)26-6)18(24)21-12-15(27-13(2)22)11-16(21)19(25)28-20(3,4)5/h14-16H,7-12H2,1-6H3/t14-,15-,16+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-4-acetyloxy-1-[(2R)-2-(2-methoxy-2-oxoethyl)hexanoyl]pyrrolidine-2-carboxylate?
tert-butyl (2S,4R)-4-acetyloxy-1-[(2R)-2-(2-methoxy-2-oxoethyl)hexanoyl]pyrrolidine-2-carboxylate has a molecular weight of 399.48 g/mol, XLogP of 2.23, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-4-acetyloxy-1-[(2R)-2-(2-methoxy-2-oxoethyl)hexanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 23520175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).