tert-butyl (2R,4R)-2-(4-ethoxy-3,3-dimethyl-4-oxobutyl)-4-hydroxypyrrolidine-1-carboxylate

C17H31NO5 — CID 22864752

IUPACtert-butyl (2R,4R)-2-(4-ethoxy-3,3-dimethyl-4-oxobutyl)-4-hydroxypyrrolidine-1-carboxylate
SMILESCCOC(=O)C(C)(C)CC[C@@H]1C[C@@H](O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H31NO5/c1-7-22-14(20)17(5,6)9-8-12-10-13(19)11-18(12)15(21)23-16(2,3)4/h12-13,19H,7-11H2,1-6H3/t12-,13-/m1/s1
InChIKeyNGVNXSJFWQXRAL-CHWSQXEVSA-N
MW329.44 g/mol
LogP2.73
Rot. Bonds5

About tert-butyl (2R,4R)-2-(4-ethoxy-3,3-dimethyl-4-oxobutyl)-4-hydroxypyrrolidine-1-carboxylate

tert-butyl (2R,4R)-2-(4-ethoxy-3,3-dimethyl-4-oxobutyl)-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 22864752) has the molecular formula C17H31NO5 and a molecular weight of 329.44 g/mol. Its IUPAC name is tert-butyl (2R,4R)-2-(4-ethoxy-3,3-dimethyl-4-oxobutyl)-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4R)-2-(4-ethoxy-3,3-dimethyl-4-oxobutyl)-4-hydroxypyrrolidine-1-carboxylate
PubChem CID22864752
Molecular FormulaC17H31NO5
Molecular Weight329.44 g/mol
Exact Mass329.22
IUPAC Nametert-butyl (2R,4R)-2-(4-ethoxy-3,3-dimethyl-4-oxobutyl)-4-hydroxypyrrolidine-1-carboxylate
SMILESCCOC(=O)C(C)(C)CC[C@@H]1C[C@@H](O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H31NO5/c1-7-22-14(20)17(5,6)9-8-12-10-13(19)11-18(12)15(21)23-16(2,3)4/h12-13,19H,7-11H2,1-6H3/t12-,13-/m1/s1
InChIKeyNGVNXSJFWQXRAL-CHWSQXEVSA-N
XLogP2.73
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4R)-2-(4-ethoxy-3,3-dimethyl-4-oxobutyl)-4-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4R)-2-(4-ethoxy-3,3-dimethyl-4-oxobutyl)-4-hydroxypyrrolidine-1-carboxylate (CID 22864752) is tert-butyl (2R,4R)-2-(4-ethoxy-3,3-dimethyl-4-oxobutyl)-4-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4R)-2-(4-ethoxy-3,3-dimethyl-4-oxobutyl)-4-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4R)-2-(4-ethoxy-3,3-dimethyl-4-oxobutyl)-4-hydroxypyrrolidine-1-carboxylate is CCOC(=O)C(C)(C)CC[C@@H]1C[C@@H](O)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,4R)-2-(4-ethoxy-3,3-dimethyl-4-oxobutyl)-4-hydroxypyrrolidine-1-carboxylate?
The InChIKey is NGVNXSJFWQXRAL-CHWSQXEVSA-N. The full InChI is InChI=1S/C17H31NO5/c1-7-22-14(20)17(5,6)9-8-12-10-13(19)11-18(12)15(21)23-16(2,3)4/h12-13,19H,7-11H2,1-6H3/t12-,13-/m1/s1.
What are the key properties of tert-butyl (2R,4R)-2-(4-ethoxy-3,3-dimethyl-4-oxobutyl)-4-hydroxypyrrolidine-1-carboxylate?
tert-butyl (2R,4R)-2-(4-ethoxy-3,3-dimethyl-4-oxobutyl)-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 329.44 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4R)-2-(4-ethoxy-3,3-dimethyl-4-oxobutyl)-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 22864752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).