1-O-tert-butyl 2-O-methyl (2S,3R)-3-phenylpyrrolidine-1,2-dicarboxylate

C17H23NO4 — CID 102049538

IUPAC1-O-tert-butyl 2-O-methyl (2S,3R)-3-phenylpyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@@H](c2ccccc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H23NO4/c1-17(2,3)22-16(20)18-11-10-13(14(18)15(19)21-4)12-8-6-5-7-9-12/h5-9,13-14H,10-11H2,1-4H3/t13-,14+/m1/s1
InChIKeyUTKGFRQTYAYXFH-KGLIPLIRSA-N
MW305.37 g/mol
LogP2.95
Rot. Bonds2

About 1-O-tert-butyl 2-O-methyl (2S,3R)-3-phenylpyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,3R)-3-phenylpyrrolidine-1,2-dicarboxylate (PubChem CID 102049538) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,3R)-3-phenylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,3R)-3-phenylpyrrolidine-1,2-dicarboxylate
PubChem CID102049538
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,3R)-3-phenylpyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@@H](c2ccccc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H23NO4/c1-17(2,3)22-16(20)18-11-10-13(14(18)15(19)21-4)12-8-6-5-7-9-12/h5-9,13-14H,10-11H2,1-4H3/t13-,14+/m1/s1
InChIKeyUTKGFRQTYAYXFH-KGLIPLIRSA-N
XLogP2.95
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-Cyclohexyl-2-oxo-acetyl)-pyrrolidine-2-carboxylic acid 3-phenyl-propyl ester
CID 21027759
1-(3,3-Dimethyl-2-oxo-butyryl)-pyrrolidine-2-carboxylic acid 3-phenyl-propyl ester
CID 44365151
(S)-1-(3,3-Dimethyl-2-oxo-pentanoyl)-pyrrolidine-2-carboxylic acid 3-phenyl-propyl ester
CID 9906857
(S)-alpha-[[(1,1-dimethylethoxy)carbonyl]amino]-4-(2-propenyl)benzenepropanoic acid methyl ester
CID 14560595
1-(3,3-Dimethyl-2-oxo-pentanoyl)-pyrrolidine-2-carboxylic acid 3-phenyl-propyl ester
CID 23555949
1-(1,1-Dimethylethyl) 4-phenyl-1,2-pyrrolidinedicarboxylate
CID 4712506
dimethyl (2R,5R)-5-benzyl-2-methyl-2H-pyrrole-1,5-dicarboxylate
CID 5459719
methyl (2R,5R)-1-acetyl-5-benzyl-2-methyl-2H-pyrrole-5-carboxylate
CID 5459717
1-O-tert-butyl 2-O-[2-(4-ethylphenyl)-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 2385812
2-Oxazolidinone, 3-(1-oxodecyl)-4-(phenylmethyl)-, (4S)-
CID 10496737
Boc-N-Me-Phe-OH
CID 7010602
2-{[(Tert-butoxy)carbonyl](methyl)amino}-3-phenylpropanoic acid
CID 5240609

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,3R)-3-phenylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,3R)-3-phenylpyrrolidine-1,2-dicarboxylate (CID 102049538) is 1-O-tert-butyl 2-O-methyl (2S,3R)-3-phenylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,3R)-3-phenylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,3R)-3-phenylpyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1[C@@H](c2ccccc2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,3R)-3-phenylpyrrolidine-1,2-dicarboxylate?
The InChIKey is UTKGFRQTYAYXFH-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H23NO4/c1-17(2,3)22-16(20)18-11-10-13(14(18)15(19)21-4)12-8-6-5-7-9-12/h5-9,13-14H,10-11H2,1-4H3/t13-,14+/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,3R)-3-phenylpyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,3R)-3-phenylpyrrolidine-1,2-dicarboxylate has a molecular weight of 305.37 g/mol, XLogP of 2.95, 2 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 (2S,3R)-3-phenylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 102049538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).