2-O-benzyl 1-O-tert-butyl (2S)-4-phenoxypyrrolidine-1,2-dicarboxylate

C23H27NO5 — CID 91327713

IUPAC2-O-benzyl 1-O-tert-butyl (2S)-4-phenoxypyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CC(Oc2ccccc2)C[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C23H27NO5/c1-23(2,3)29-22(26)24-15-19(28-18-12-8-5-9-13-18)14-20(24)21(25)27-16-17-10-6-4-7-11-17/h4-13,19-20H,14-16H2,1-3H3/t19?,20-/m0/s1
InChIKeyCJKOGKCJVJIAQE-ANYOKISRSA-N
MW397.47 g/mol
LogP4.19
Rot. Bonds5

About 2-O-benzyl 1-O-tert-butyl (2S)-4-phenoxypyrrolidine-1,2-dicarboxylate

2-O-benzyl 1-O-tert-butyl (2S)-4-phenoxypyrrolidine-1,2-dicarboxylate (PubChem CID 91327713) has the molecular formula C23H27NO5 and a molecular weight of 397.47 g/mol. Its IUPAC name is 2-O-benzyl 1-O-tert-butyl (2S)-4-phenoxypyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-benzyl 1-O-tert-butyl (2S)-4-phenoxypyrrolidine-1,2-dicarboxylate
PubChem CID91327713
Molecular FormulaC23H27NO5
Molecular Weight397.47 g/mol
Exact Mass397.19
IUPAC Name2-O-benzyl 1-O-tert-butyl (2S)-4-phenoxypyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CC(Oc2ccccc2)C[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C23H27NO5/c1-23(2,3)29-22(26)24-15-19(28-18-12-8-5-9-13-18)14-20(24)21(25)27-16-17-10-6-4-7-11-17/h4-13,19-20H,14-16H2,1-3H3/t19?,20-/m0/s1
InChIKeyCJKOGKCJVJIAQE-ANYOKISRSA-N
XLogP4.19
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-O-tert-butyl 2-O-methyl (2R,4S)-4-phenoxypyrrolidine-1,2-dicarboxylate
CID 10639494
2-O-benzyl 1-O-tert-butyl (2S,4S)-4-methylsulfonyloxypyrrolidine-1,2-dicarboxylate
CID 14842658
2-O-benzyl 1-O-tert-butyl (2S)-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate
CID 163224854
2-O-benzyl 1-O-tert-butyl (2S,4S)-4-(fluoromethyl)pyrrolidine-1,2-dicarboxylate
CID 163225322
dibenzyl (2S,4S)-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enoxy]pyrrolidine-1,2-dicarboxylate
CID 162488319
2-O-benzyl 1-O-tert-butyl (2R)-azetidine-1,2-dicarboxylate
CID 150439110
1-O-benzyl 2-O-methyl (2S,4S)-4-[4-(aminomethyl)phenoxy]pyrrolidine-1,2-dicarboxylate
CID 18654598
tert-butyl (2S,4S)-2-acetyl-4-phenylmethoxypyrrolidine-1-carboxylate
CID 170193477
2-O-benzyl 1-O,4-O-ditert-butyl piperazine-1,2,4-tricarboxylate
CID 118427975
2-O-benzyl 1-O-tert-butyl (2S,4R)-4-(3-phenylprop-2-enyl)pyrrolidine-1,2-dicarboxylate
CID 91542059
tert-butyl (2S,4R)-2-[[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]carbamoyl]-4-phenoxypyrrolidine-1-carboxylate
CID 58982554
1-O-tert-butyl 2-O-methyl (2R,4R)-4-(4-chlorophenoxy)pyrrolidine-1,2-dicarboxylate
CID 10498435

Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 1-O-tert-butyl (2S)-4-phenoxypyrrolidine-1,2-dicarboxylate?
The IUPAC name of 2-O-benzyl 1-O-tert-butyl (2S)-4-phenoxypyrrolidine-1,2-dicarboxylate (CID 91327713) is 2-O-benzyl 1-O-tert-butyl (2S)-4-phenoxypyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-benzyl 1-O-tert-butyl (2S)-4-phenoxypyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-benzyl 1-O-tert-butyl (2S)-4-phenoxypyrrolidine-1,2-dicarboxylate is CC(C)(C)OC(=O)N1CC(Oc2ccccc2)C[C@H]1C(=O)OCc1ccccc1.
What is the InChIKey of 2-O-benzyl 1-O-tert-butyl (2S)-4-phenoxypyrrolidine-1,2-dicarboxylate?
The InChIKey is CJKOGKCJVJIAQE-ANYOKISRSA-N. The full InChI is InChI=1S/C23H27NO5/c1-23(2,3)29-22(26)24-15-19(28-18-12-8-5-9-13-18)14-20(24)21(25)27-16-17-10-6-4-7-11-17/h4-13,19-20H,14-16H2,1-3H3/t19?,20-/m0/s1.
What are the key properties of 2-O-benzyl 1-O-tert-butyl (2S)-4-phenoxypyrrolidine-1,2-dicarboxylate?
2-O-benzyl 1-O-tert-butyl (2S)-4-phenoxypyrrolidine-1,2-dicarboxylate has a molecular weight of 397.47 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzyl 1-O-tert-butyl (2S)-4-phenoxypyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 91327713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).