1-O-tert-butyl 2-O-methyl 5-oxo-4-(3-phenylmethoxycyclobutyl)oxypyrrolidine-1,2-dicarboxylate

C22H29NO7 — CID 58240596

IUPAC1-O-tert-butyl 2-O-methyl 5-oxo-4-(3-phenylmethoxycyclobutyl)oxypyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)C1CC(OC2CC(OCc3ccccc3)C2)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C22H29NO7/c1-22(2,3)30-21(26)23-17(20(25)27-4)12-18(19(23)24)29-16-10-15(11-16)28-13-14-8-6-5-7-9-14/h5-9,15-18H,10-13H2,1-4H3
InChIKeyFFEOXGWXSAHCKR-UHFFFAOYSA-N
MW419.47 g/mol
LogP2.83
Rot. Bonds6

About 1-O-tert-butyl 2-O-methyl 5-oxo-4-(3-phenylmethoxycyclobutyl)oxypyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl 5-oxo-4-(3-phenylmethoxycyclobutyl)oxypyrrolidine-1,2-dicarboxylate (PubChem CID 58240596) has the molecular formula C22H29NO7 and a molecular weight of 419.47 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl 5-oxo-4-(3-phenylmethoxycyclobutyl)oxypyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl 5-oxo-4-(3-phenylmethoxycyclobutyl)oxypyrrolidine-1,2-dicarboxylate
PubChem CID58240596
Molecular FormulaC22H29NO7
Molecular Weight419.47 g/mol
Exact Mass419.19
IUPAC Name1-O-tert-butyl 2-O-methyl 5-oxo-4-(3-phenylmethoxycyclobutyl)oxypyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)C1CC(OC2CC(OCc3ccccc3)C2)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C22H29NO7/c1-22(2,3)30-21(26)23-17(20(25)27-4)12-18(19(23)24)29-16-10-15(11-16)28-13-14-8-6-5-7-9-14/h5-9,15-18H,10-13H2,1-4H3
InChIKeyFFEOXGWXSAHCKR-UHFFFAOYSA-N
XLogP2.83
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-O-tert-butyl 2-O,5-O-dimethyl (2R,3R,4R,5R)-3,4-bis(phenylmethoxy)pyrrolidine-1,2,5-tricarboxylate
CID 10907216
1-O-tert-butyl 2-O-methyl (2S,4R)-4-acetyloxy-5-oxopyrrolidine-1,2-dicarboxylate
CID 15516197
tert-butyl (2S,4S)-2-acetyl-4-phenylmethoxypyrrolidine-1-carboxylate
CID 170193477
1-O-tert-butyl 2-O-methyl (2S)-4-[1-hydroxy-3-methyl-3-(phenylmethoxycarbonylamino)butyl]-5-oxopyrrolidine-1,2-dicarboxylate
CID 167481585
1-O-tert-butyl 2-O-methyl (2R,4R)-4-hydroxy-5-oxopyrrolidine-1,2-dicarboxylate
CID 10912226
tert-butyl (2S,4R)-2-(2-methoxyacetyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 67422874
2-O-benzyl 1-O-tert-butyl (2S,4R)-4-but-2-ynyl-5-oxopyrrolidine-1,2-dicarboxylate
CID 11793581
tert-butyl 2-(hydroxymethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 14821718
1-O-tert-butyl 2-O-ethyl (2S,4S)-4-benzyl-5-oxopyrrolidine-1,2-dicarboxylate
CID 10948010
1-O-tert-butyl 2-O-methyl (2S)-4-phenylmethoxypiperidine-1,2-dicarboxylate;2,2-diphenylacetic acid;methyl (2S)-1-(2,2-diphenylacetyl)-4-phenylmethoxypiperidine-2-carboxylate
CID 158196094
1-O-tert-butyl 2-O-methyl (2R,4S,5R)-4-(2-methylpropyl)-6-oxo-5-[(E)-3-phenylprop-2-enyl]piperidine-1,2-dicarboxylate
CID 11661911
2-O-benzyl 1-O-tert-butyl 4-[(4-bromophenyl)methyl]-5-oxopyrrolidine-1,2-dicarboxylate
CID 4641262

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl 5-oxo-4-(3-phenylmethoxycyclobutyl)oxypyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl 5-oxo-4-(3-phenylmethoxycyclobutyl)oxypyrrolidine-1,2-dicarboxylate (CID 58240596) is 1-O-tert-butyl 2-O-methyl 5-oxo-4-(3-phenylmethoxycyclobutyl)oxypyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl 5-oxo-4-(3-phenylmethoxycyclobutyl)oxypyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl 5-oxo-4-(3-phenylmethoxycyclobutyl)oxypyrrolidine-1,2-dicarboxylate is COC(=O)C1CC(OC2CC(OCc3ccccc3)C2)C(=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl 5-oxo-4-(3-phenylmethoxycyclobutyl)oxypyrrolidine-1,2-dicarboxylate?
The InChIKey is FFEOXGWXSAHCKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO7/c1-22(2,3)30-21(26)23-17(20(25)27-4)12-18(19(23)24)29-16-10-15(11-16)28-13-14-8-6-5-7-9-14/h5-9,15-18H,10-13H2,1-4H3.
What are the key properties of 1-O-tert-butyl 2-O-methyl 5-oxo-4-(3-phenylmethoxycyclobutyl)oxypyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl 5-oxo-4-(3-phenylmethoxycyclobutyl)oxypyrrolidine-1,2-dicarboxylate has a molecular weight of 419.47 g/mol, XLogP of 2.83, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl 5-oxo-4-(3-phenylmethoxycyclobutyl)oxypyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 58240596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).