1-O-tert-butyl 2-O-methyl (2R,5S)-5-(4-methoxyphenyl)pyrrolidine-1,2-dicarboxylate

C18H25NO5 — CID 98010212

IUPAC1-O-tert-butyl 2-O-methyl (2R,5S)-5-(4-methoxyphenyl)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1CC[C@@H](c2ccc(OC)cc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H25NO5/c1-18(2,3)24-17(21)19-14(10-11-15(19)16(20)23-5)12-6-8-13(22-4)9-7-12/h6-9,14-15H,10-11H2,1-5H3/t14-,15+/m0/s1
InChIKeyXJUMFEVAFUIOIN-LSDHHAIUSA-N
MW335.40 g/mol
LogP3.31
Rot. Bonds3

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

1-O-tert-butyl 2-O-methyl (2R,5S)-5-(4-methoxyphenyl)pyrrolidine-1,2-dicarboxylate (PubChem CID 98010212) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2R,5S)-5-(4-methoxyphenyl)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2R,5S)-5-(4-methoxyphenyl)pyrrolidine-1,2-dicarboxylate
PubChem CID98010212
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Name1-O-tert-butyl 2-O-methyl (2R,5S)-5-(4-methoxyphenyl)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1CC[C@@H](c2ccc(OC)cc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H25NO5/c1-18(2,3)24-17(21)19-14(10-11-15(19)16(20)23-5)12-6-8-13(22-4)9-7-12/h6-9,14-15H,10-11H2,1-5H3/t14-,15+/m0/s1
InChIKeyXJUMFEVAFUIOIN-LSDHHAIUSA-N
XLogP3.31
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-O-tert-butyl 2-O-methyl (2R,5S)-5-phenylpyrrolidine-1,2-dicarboxylate
CID 54216413
1-O-tert-butyl 2-O-methyl (2S,5R)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-1,2-dicarboxylate
CID 170902801
tert-butyl (2R)-2-(4-methoxyphenyl)-5-oxopyrrolidine-1-carboxylate
CID 24813040
8-O-tert-butyl 2-O-methyl 3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate
CID 145270478
8-O-tert-butyl 2-O-methyl (1S,2S,5R)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate
CID 138743421
tert-butyl 2-[methoxy(methyl)carbamoyl]-5-phenylpyrrolidine-1-carboxylate
CID 87452303
1-O-tert-butyl 2-O-methyl (2R)-5-(1,3-benzothiazol-2-yl)pyrrolidine-1,2-dicarboxylate
CID 162397423
1-O-tert-butyl 2-O-methyl (2S,5R)-5-(4-chloro-3-pyridinyl)pyrrolidine-1,2-dicarboxylate
CID 10545155
1-O-tert-butyl 2-O-methyl (2S)-5-hydroxypyrrolidine-1,2-dicarboxylate;ethane
CID 90775482
(2S,5R)-5-(3,4-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 150519023
ditert-butyl (2S,5S)-5-(4-methoxyphenyl)-2,5-dihydropyrrole-1,2-dicarboxylate
CID 101231607
1-O-tert-butyl 2-O-ethyl (2R,5S)-5-(3,4-difluorophenyl)pyrrolidine-1,2-dicarboxylate
CID 67372399

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2R,5S)-5-(4-methoxyphenyl)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2R,5S)-5-(4-methoxyphenyl)pyrrolidine-1,2-dicarboxylate (CID 98010212) is 1-O-tert-butyl 2-O-methyl (2R,5S)-5-(4-methoxyphenyl)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2R,5S)-5-(4-methoxyphenyl)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2R,5S)-5-(4-methoxyphenyl)pyrrolidine-1,2-dicarboxylate is COC(=O)[C@H]1CC[C@@H](c2ccc(OC)cc2)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2R,5S)-5-(4-methoxyphenyl)pyrrolidine-1,2-dicarboxylate?
The InChIKey is XJUMFEVAFUIOIN-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H25NO5/c1-18(2,3)24-17(21)19-14(10-11-15(19)16(20)23-5)12-6-8-13(22-4)9-7-12/h6-9,14-15H,10-11H2,1-5H3/t14-,15+/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2R,5S)-5-(4-methoxyphenyl)pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2R,5S)-5-(4-methoxyphenyl)pyrrolidine-1,2-dicarboxylate has a molecular weight of 335.40 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2R,5S)-5-(4-methoxyphenyl)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 98010212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).