tert-butyl (2R,3S)-3-(4-methoxyphenyl)-5-oxopyrrolidine-2-carboxylate

C16H21NO4 — CID 164675932

IUPACtert-butyl (2R,3S)-3-(4-methoxyphenyl)-5-oxopyrrolidine-2-carboxylate
SMILESCOc1ccc([C@@H]2CC(=O)N[C@H]2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C16H21NO4/c1-16(2,3)21-15(19)14-12(9-13(18)17-14)10-5-7-11(20-4)8-6-10/h5-8,12,14H,9H2,1-4H3,(H,17,18)/t12-,14+/m0/s1
InChIKeyABNQFXGXHAOYAG-GXTWGEPZSA-N
MW291.35 g/mol
LogP2.01
Rot. Bonds3

About tert-butyl (2R,3S)-3-(4-methoxyphenyl)-5-oxopyrrolidine-2-carboxylate

tert-butyl (2R,3S)-3-(4-methoxyphenyl)-5-oxopyrrolidine-2-carboxylate (PubChem CID 164675932) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is tert-butyl (2R,3S)-3-(4-methoxyphenyl)-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3S)-3-(4-methoxyphenyl)-5-oxopyrrolidine-2-carboxylate
PubChem CID164675932
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Nametert-butyl (2R,3S)-3-(4-methoxyphenyl)-5-oxopyrrolidine-2-carboxylate
SMILESCOc1ccc([C@@H]2CC(=O)N[C@H]2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C16H21NO4/c1-16(2,3)21-15(19)14-12(9-13(18)17-14)10-5-7-11(20-4)8-6-10/h5-8,12,14H,9H2,1-4H3,(H,17,18)/t12-,14+/m0/s1
InChIKeyABNQFXGXHAOYAG-GXTWGEPZSA-N
XLogP2.01
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S)-3-(4-methoxyphenyl)-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2R,3S)-3-(4-methoxyphenyl)-5-oxopyrrolidine-2-carboxylate (CID 164675932) is tert-butyl (2R,3S)-3-(4-methoxyphenyl)-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2R,3S)-3-(4-methoxyphenyl)-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2R,3S)-3-(4-methoxyphenyl)-5-oxopyrrolidine-2-carboxylate is COc1ccc([C@@H]2CC(=O)N[C@H]2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (2R,3S)-3-(4-methoxyphenyl)-5-oxopyrrolidine-2-carboxylate?
The InChIKey is ABNQFXGXHAOYAG-GXTWGEPZSA-N. The full InChI is InChI=1S/C16H21NO4/c1-16(2,3)21-15(19)14-12(9-13(18)17-14)10-5-7-11(20-4)8-6-10/h5-8,12,14H,9H2,1-4H3,(H,17,18)/t12-,14+/m0/s1.
What are the key properties of tert-butyl (2R,3S)-3-(4-methoxyphenyl)-5-oxopyrrolidine-2-carboxylate?
tert-butyl (2R,3S)-3-(4-methoxyphenyl)-5-oxopyrrolidine-2-carboxylate has a molecular weight of 291.35 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S)-3-(4-methoxyphenyl)-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 164675932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).