1-O-tert-butyl 2-O-methyl (2R,3S,5S)-3-phenyl-5-[(E)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate

C20H27NO4 — CID 101111327

IUPAC1-O-tert-butyl 2-O-methyl (2R,3S,5S)-3-phenyl-5-[(E)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate
SMILESC/C=C/[C@@H]1C[C@@H](c2ccccc2)[C@H](C(=O)OC)N1C(=O)OC(C)(C)C
InChIInChI=1S/C20H27NO4/c1-6-10-15-13-16(14-11-8-7-9-12-14)17(18(22)24-5)21(15)19(23)25-20(2,3)4/h6-12,15-17H,13H2,1-5H3/b10-6+/t15-,16+,17-/m1/s1
InChIKeyPOZBKSMHWBANDG-RFAFAIBMSA-N
MW345.44 g/mol
LogP3.90
Rot. Bonds3

About 1-O-tert-butyl 2-O-methyl (2R,3S,5S)-3-phenyl-5-[(E)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2R,3S,5S)-3-phenyl-5-[(E)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate (PubChem CID 101111327) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2R,3S,5S)-3-phenyl-5-[(E)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2R,3S,5S)-3-phenyl-5-[(E)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate
PubChem CID101111327
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Name1-O-tert-butyl 2-O-methyl (2R,3S,5S)-3-phenyl-5-[(E)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate
SMILESC/C=C/[C@@H]1C[C@@H](c2ccccc2)[C@H](C(=O)OC)N1C(=O)OC(C)(C)C
InChIInChI=1S/C20H27NO4/c1-6-10-15-13-16(14-11-8-7-9-12-14)17(18(22)24-5)21(15)19(23)25-20(2,3)4/h6-12,15-17H,13H2,1-5H3/b10-6+/t15-,16+,17-/m1/s1
InChIKeyPOZBKSMHWBANDG-RFAFAIBMSA-N
XLogP3.90
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-O-tert-butyl 2-O-methyl (2S,3R,5R)-5-ethenyl-3-phenylpyrrolidine-1,2-dicarboxylate
CID 10664250
1-O-tert-butyl 2-O-methyl (2S,3R,4R)-3,4-diphenylpyrrolidine-1,2-dicarboxylate
CID 101207429
1-O-tert-butyl 2-O-methyl (2S,3S,4R,5R)-3,4-dihydroxy-5-phenylpyrrolidine-1,2-dicarboxylate
CID 56934741
1-O-tert-butyl 2-O-methyl (2R,5S)-5-phenylpyrrolidine-1,2-dicarboxylate
CID 54216413
1-O-tert-butyl 2-O-methyl (2S,4R,5S)-4-(3-phenylpropyl)-5-[(Z)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate
CID 11143566
1-O-tert-butyl 2-O-methyl (2S,5R)-5-phenyl-2,5-dihydropyrrole-1,2-dicarboxylate
CID 11197438
1-O-tert-butyl 2-O,5-O-dimethyl (2R,3R,4R,5R)-3,4-bis(phenylmethoxy)pyrrolidine-1,2,5-tricarboxylate
CID 10907216
tert-butyl (2R,3R)-2,3-diphenylaziridine-1-carboxylate
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3-O-tert-butyl 4-O-methyl (4S)-5,5-dimethyl-2-phenyl-1,3-thiazolidine-3,4-dicarboxylate
CID 15097663
2-O-benzyl 1-O-tert-butyl (2S,3R)-3-methylaziridine-1,2-dicarboxylate
CID 10637321
(2S,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylazetidine-2-carboxylic acid
CID 171397063
2-O-tert-butyl 3-O-methyl (1S,3S,4S,6R,7S)-7-fluoro-6-hydroxy-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 166561304

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2R,3S,5S)-3-phenyl-5-[(E)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2R,3S,5S)-3-phenyl-5-[(E)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate (CID 101111327) is 1-O-tert-butyl 2-O-methyl (2R,3S,5S)-3-phenyl-5-[(E)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2R,3S,5S)-3-phenyl-5-[(E)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2R,3S,5S)-3-phenyl-5-[(E)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate is C/C=C/[C@@H]1C[C@@H](c2ccccc2)[C@H](C(=O)OC)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2R,3S,5S)-3-phenyl-5-[(E)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate?
The InChIKey is POZBKSMHWBANDG-RFAFAIBMSA-N. The full InChI is InChI=1S/C20H27NO4/c1-6-10-15-13-16(14-11-8-7-9-12-14)17(18(22)24-5)21(15)19(23)25-20(2,3)4/h6-12,15-17H,13H2,1-5H3/b10-6+/t15-,16+,17-/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2R,3S,5S)-3-phenyl-5-[(E)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2R,3S,5S)-3-phenyl-5-[(E)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate has a molecular weight of 345.44 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2R,3S,5S)-3-phenyl-5-[(E)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 101111327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).