tert-butyl (2S)-2-[(1R,2R)-1,3-dimethoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate

C15H27NO5 — CID 90790440

IUPACtert-butyl (2S)-2-[(1R,2R)-1,3-dimethoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)[C@H](C)[C@@H](OC)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H27NO5/c1-10(13(17)20-6)12(19-5)11-8-7-9-16(11)14(18)21-15(2,3)4/h10-12H,7-9H2,1-6H3/t10-,11+,12-/m1/s1
InChIKeyOUDIZTOACCWIRY-GRYCIOLGSA-N
MW301.38 g/mol
LogP2.21
Rot. Bonds4

About tert-butyl (2S)-2-[(1R,2R)-1,3-dimethoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(1R,2R)-1,3-dimethoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate (PubChem CID 90790440) has the molecular formula C15H27NO5 and a molecular weight of 301.38 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(1R,2R)-1,3-dimethoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(1R,2R)-1,3-dimethoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate
PubChem CID90790440
Molecular FormulaC15H27NO5
Molecular Weight301.38 g/mol
Exact Mass301.19
IUPAC Nametert-butyl (2S)-2-[(1R,2R)-1,3-dimethoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)[C@H](C)[C@@H](OC)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H27NO5/c1-10(13(17)20-6)12(19-5)11-8-7-9-16(11)14(18)21-15(2,3)4/h10-12H,7-9H2,1-6H3/t10-,11+,12-/m1/s1
InChIKeyOUDIZTOACCWIRY-GRYCIOLGSA-N
XLogP2.21
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.38
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(1R,2R)-1,3-dimethoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(1R,2R)-1,3-dimethoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate (CID 90790440) is tert-butyl (2S)-2-[(1R,2R)-1,3-dimethoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(1R,2R)-1,3-dimethoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(1R,2R)-1,3-dimethoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate is COC(=O)[C@H](C)[C@@H](OC)[C@@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[(1R,2R)-1,3-dimethoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate?
The InChIKey is OUDIZTOACCWIRY-GRYCIOLGSA-N. The full InChI is InChI=1S/C15H27NO5/c1-10(13(17)20-6)12(19-5)11-8-7-9-16(11)14(18)21-15(2,3)4/h10-12H,7-9H2,1-6H3/t10-,11+,12-/m1/s1.
What are the key properties of tert-butyl (2S)-2-[(1R,2R)-1,3-dimethoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(1R,2R)-1,3-dimethoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate has a molecular weight of 301.38 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(1R,2R)-1,3-dimethoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 90790440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).