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

C18H31NO6 — CID 23520176

IUPACtert-butyl (2S,4R)-4-hydroxy-1-[(2R)-2-(2-methoxy-2-oxoethyl)hexanoyl]pyrrolidine-2-carboxylate
SMILESCCCC[C@H](CC(=O)OC)C(=O)N1C[C@H](O)C[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C18H31NO6/c1-6-7-8-12(9-15(21)24-5)16(22)19-11-13(20)10-14(19)17(23)25-18(2,3)4/h12-14,20H,6-11H2,1-5H3/t12-,13-,14+/m1/s1
InChIKeyQRAFYXPFHQSMBA-MCIONIFRSA-N
MW357.45 g/mol
LogP1.66
Rot. Bonds7

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

tert-butyl (2S,4R)-4-hydroxy-1-[(2R)-2-(2-methoxy-2-oxoethyl)hexanoyl]pyrrolidine-2-carboxylate (PubChem CID 23520176) has the molecular formula C18H31NO6 and a molecular weight of 357.45 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-hydroxy-1-[(2R)-2-(2-methoxy-2-oxoethyl)hexanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-4-hydroxy-1-[(2R)-2-(2-methoxy-2-oxoethyl)hexanoyl]pyrrolidine-2-carboxylate
PubChem CID23520176
Molecular FormulaC18H31NO6
Molecular Weight357.45 g/mol
Exact Mass357.22
IUPAC Nametert-butyl (2S,4R)-4-hydroxy-1-[(2R)-2-(2-methoxy-2-oxoethyl)hexanoyl]pyrrolidine-2-carboxylate
SMILESCCCC[C@H](CC(=O)OC)C(=O)N1C[C@H](O)C[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C18H31NO6/c1-6-7-8-12(9-15(21)24-5)16(22)19-11-13(20)10-14(19)17(23)25-18(2,3)4/h12-14,20H,6-11H2,1-5H3/t12-,13-,14+/m1/s1
InChIKeyQRAFYXPFHQSMBA-MCIONIFRSA-N
XLogP1.66
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2S,4R)-4-hydroxy-1-[(2R)-2-(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,4R)-4-hydroxy-1-[(2R)-2-(2-methoxy-2-oxoethyl)hexanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-4-hydroxy-1-[(2R)-2-(2-methoxy-2-oxoethyl)hexanoyl]pyrrolidine-2-carboxylate (CID 23520176) is tert-butyl (2S,4R)-4-hydroxy-1-[(2R)-2-(2-methoxy-2-oxoethyl)hexanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-4-hydroxy-1-[(2R)-2-(2-methoxy-2-oxoethyl)hexanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-4-hydroxy-1-[(2R)-2-(2-methoxy-2-oxoethyl)hexanoyl]pyrrolidine-2-carboxylate is CCCC[C@H](CC(=O)OC)C(=O)N1C[C@H](O)C[C@H]1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,4R)-4-hydroxy-1-[(2R)-2-(2-methoxy-2-oxoethyl)hexanoyl]pyrrolidine-2-carboxylate?
The InChIKey is QRAFYXPFHQSMBA-MCIONIFRSA-N. The full InChI is InChI=1S/C18H31NO6/c1-6-7-8-12(9-15(21)24-5)16(22)19-11-13(20)10-14(19)17(23)25-18(2,3)4/h12-14,20H,6-11H2,1-5H3/t12-,13-,14+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-4-hydroxy-1-[(2R)-2-(2-methoxy-2-oxoethyl)hexanoyl]pyrrolidine-2-carboxylate?
tert-butyl (2S,4R)-4-hydroxy-1-[(2R)-2-(2-methoxy-2-oxoethyl)hexanoyl]pyrrolidine-2-carboxylate has a molecular weight of 357.45 g/mol, XLogP of 1.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-4-hydroxy-1-[(2R)-2-(2-methoxy-2-oxoethyl)hexanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 23520176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).