1-O-tert-butyl 2-O-methyl (2S,4R)-5-acetyloxy-4-methyl-4-propylpyrrolidine-1,2-dicarboxylate

C17H29NO6 — CID 71566819

IUPAC1-O-tert-butyl 2-O-methyl (2S,4R)-5-acetyloxy-4-methyl-4-propylpyrrolidine-1,2-dicarboxylate
SMILESCCC[C@]1(C)C[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C1OC(C)=O
InChIInChI=1S/C17H29NO6/c1-8-9-17(6)10-12(13(20)22-7)18(14(17)23-11(2)19)15(21)24-16(3,4)5/h12,14H,8-10H2,1-7H3/t12-,14?,17+/m0/s1
InChIKeyIMFUIZASKDFPLO-WAPNNBGYSA-N
MW343.42 g/mol
LogP2.86
Rot. Bonds4

About 1-O-tert-butyl 2-O-methyl (2S,4R)-5-acetyloxy-4-methyl-4-propylpyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,4R)-5-acetyloxy-4-methyl-4-propylpyrrolidine-1,2-dicarboxylate (PubChem CID 71566819) has the molecular formula C17H29NO6 and a molecular weight of 343.42 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,4R)-5-acetyloxy-4-methyl-4-propylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,4R)-5-acetyloxy-4-methyl-4-propylpyrrolidine-1,2-dicarboxylate
PubChem CID71566819
Molecular FormulaC17H29NO6
Molecular Weight343.42 g/mol
Exact Mass343.20
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,4R)-5-acetyloxy-4-methyl-4-propylpyrrolidine-1,2-dicarboxylate
SMILESCCC[C@]1(C)C[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C1OC(C)=O
InChIInChI=1S/C17H29NO6/c1-8-9-17(6)10-12(13(20)22-7)18(14(17)23-11(2)19)15(21)24-16(3,4)5/h12,14H,8-10H2,1-7H3/t12-,14?,17+/m0/s1
InChIKeyIMFUIZASKDFPLO-WAPNNBGYSA-N
XLogP2.86
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-O-tert-butyl 2-O-methyl (2S)-5-hydroxy-4,4-dimethylpyrrolidine-1,2-dicarboxylate
CID 10378583
2-O-tert-butyl 3-O-methyl (1S,3S,5S)-5-methyl-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;2-O-tert-butyl 3-O-methyl (1R,3S,5R)-5-methyl-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;methane
CID 158948654
1-O-tert-butyl 2-O-methyl (5S)-4,4-difluoro-5-iodopyrrolidine-1,2-dicarboxylate
CID 177206838
2-O-tert-butyl 3-O-methyl (3S)-1-hydroxy-2-azaspiro[4.4]nonane-2,3-dicarboxylate
CID 130400752
1-O-tert-butyl 2-O-methyl 6-propylpiperidine-1,2-dicarboxylate
CID 59679477
2-O-tert-butyl 3-O-methyl (1R,3S,5R)-5-(trideuteriomethyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
CID 172839315
1-O-tert-butyl 2-O-methyl (2S,4R,5R)-4-acetyloxy-5-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 91459128
1-O-tert-butyl 2-O-methyl (2S,4R)-4-acetyloxy-5-oxopyrrolidine-1,2-dicarboxylate
CID 15516197
1-O-tert-butyl 2-O-methyl (2S)-5-hydroxypyrrolidine-1,2-dicarboxylate;ethane
CID 90775482
1-O-tert-butyl 2-O-methyl (2S,5S)-5-formylpyrrolidine-1,2-dicarboxylate
CID 10445185
3-O-tert-butyl 4-O-methyl (4R)-2-tert-butyl-1,3-oxazolidine-3,4-dicarboxylate
CID 70948298
1-O-tert-butyl 2-O-methyl (2S,4R)-4-acetyloxypyrrolidine-1,2-dicarboxylate
CID 15222303

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4R)-5-acetyloxy-4-methyl-4-propylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4R)-5-acetyloxy-4-methyl-4-propylpyrrolidine-1,2-dicarboxylate (CID 71566819) is 1-O-tert-butyl 2-O-methyl (2S,4R)-5-acetyloxy-4-methyl-4-propylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,4R)-5-acetyloxy-4-methyl-4-propylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,4R)-5-acetyloxy-4-methyl-4-propylpyrrolidine-1,2-dicarboxylate is CCC[C@]1(C)C[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C1OC(C)=O.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,4R)-5-acetyloxy-4-methyl-4-propylpyrrolidine-1,2-dicarboxylate?
The InChIKey is IMFUIZASKDFPLO-WAPNNBGYSA-N. The full InChI is InChI=1S/C17H29NO6/c1-8-9-17(6)10-12(13(20)22-7)18(14(17)23-11(2)19)15(21)24-16(3,4)5/h12,14H,8-10H2,1-7H3/t12-,14?,17+/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,4R)-5-acetyloxy-4-methyl-4-propylpyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,4R)-5-acetyloxy-4-methyl-4-propylpyrrolidine-1,2-dicarboxylate has a molecular weight of 343.42 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S,4R)-5-acetyloxy-4-methyl-4-propylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 71566819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).