2-O-benzyl 1-O-tert-butyl (2R,4S)-4-[(4-fluorophenyl)methyl]-5-hydroxypyrrolidine-1,2-dicarboxylate

C24H28FNO5 — CID 176761458

IUPAC2-O-benzyl 1-O-tert-butyl (2R,4S)-4-[(4-fluorophenyl)methyl]-5-hydroxypyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C(O)[C@@H](Cc2ccc(F)cc2)C[C@@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C24H28FNO5/c1-24(2,3)31-23(29)26-20(22(28)30-15-17-7-5-4-6-8-17)14-18(21(26)27)13-16-9-11-19(25)12-10-16/h4-12,18,20-21,27H,13-15H2,1-3H3/t18-,20+,21?/m0/s1
InChIKeyBJNXPQAZNVFSJC-PALXJHBUSA-N
MW429.49 g/mol
LogP4.06
Rot. Bonds5

About 2-O-benzyl 1-O-tert-butyl (2R,4S)-4-[(4-fluorophenyl)methyl]-5-hydroxypyrrolidine-1,2-dicarboxylate

2-O-benzyl 1-O-tert-butyl (2R,4S)-4-[(4-fluorophenyl)methyl]-5-hydroxypyrrolidine-1,2-dicarboxylate (PubChem CID 176761458) has the molecular formula C24H28FNO5 and a molecular weight of 429.49 g/mol. Its IUPAC name is 2-O-benzyl 1-O-tert-butyl (2R,4S)-4-[(4-fluorophenyl)methyl]-5-hydroxypyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-benzyl 1-O-tert-butyl (2R,4S)-4-[(4-fluorophenyl)methyl]-5-hydroxypyrrolidine-1,2-dicarboxylate
PubChem CID176761458
Molecular FormulaC24H28FNO5
Molecular Weight429.49 g/mol
Exact Mass429.20
IUPAC Name2-O-benzyl 1-O-tert-butyl (2R,4S)-4-[(4-fluorophenyl)methyl]-5-hydroxypyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C(O)[C@@H](Cc2ccc(F)cc2)C[C@@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C24H28FNO5/c1-24(2,3)31-23(29)26-20(22(28)30-15-17-7-5-4-6-8-17)14-18(21(26)27)13-16-9-11-19(25)12-10-16/h4-12,18,20-21,27H,13-15H2,1-3H3/t18-,20+,21?/m0/s1
InChIKeyBJNXPQAZNVFSJC-PALXJHBUSA-N
XLogP4.06
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.49
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(+)-Benzyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate
CID 46866293
Benzyl 1-acetyl-2-(cyclohexylmethyl)pyrrolidine-2-carboxylate
CID 46884563
Benzyl 1-acetyl-2-(4-fluorobenzyl)pyrrolidine-2-carboxylate
CID 46884646
2-Benzyl 1-methyl 2-benzylpyrrolidine-1,2-dicarboxylate
CID 46884738
benzyl (2R)-1-acetyl-2-benzylpyrrolidine-2-carboxylate
CID 70683687
(4S)-4-benzyl-3-[(2S)-2-[(1R)-1-hydroxy-3-phenylmethoxypropyl]decanoyl]-1,3-oxazolidin-2-one
CID 46229557
Benzyl 1-acetyl-2-phenethylpyrrolidine-2-carboxylate
CID 46884561
Benzyl 2-benzyl-1-propionylpyrrolidine-2-carboxylate
CID 46884740
1-Phenylethyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate
CID 46884791
Z-O-tert-butyl-L-trans-4-hydroxyproline
CID 2802356
Boc-Hyp(Bzl)-OH
CID 11860409
(2S,4R)-4-(2-(benzyloxy)ethyl)-1-(2,2-diphenylacetyl)-pyrrolidine-2-carboxylic acid
CID 89677689

Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 1-O-tert-butyl (2R,4S)-4-[(4-fluorophenyl)methyl]-5-hydroxypyrrolidine-1,2-dicarboxylate?
The IUPAC name of 2-O-benzyl 1-O-tert-butyl (2R,4S)-4-[(4-fluorophenyl)methyl]-5-hydroxypyrrolidine-1,2-dicarboxylate (CID 176761458) is 2-O-benzyl 1-O-tert-butyl (2R,4S)-4-[(4-fluorophenyl)methyl]-5-hydroxypyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-benzyl 1-O-tert-butyl (2R,4S)-4-[(4-fluorophenyl)methyl]-5-hydroxypyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-benzyl 1-O-tert-butyl (2R,4S)-4-[(4-fluorophenyl)methyl]-5-hydroxypyrrolidine-1,2-dicarboxylate is CC(C)(C)OC(=O)N1C(O)[C@@H](Cc2ccc(F)cc2)C[C@@H]1C(=O)OCc1ccccc1.
What is the InChIKey of 2-O-benzyl 1-O-tert-butyl (2R,4S)-4-[(4-fluorophenyl)methyl]-5-hydroxypyrrolidine-1,2-dicarboxylate?
The InChIKey is BJNXPQAZNVFSJC-PALXJHBUSA-N. The full InChI is InChI=1S/C24H28FNO5/c1-24(2,3)31-23(29)26-20(22(28)30-15-17-7-5-4-6-8-17)14-18(21(26)27)13-16-9-11-19(25)12-10-16/h4-12,18,20-21,27H,13-15H2,1-3H3/t18-,20+,21?/m0/s1.
What are the key properties of 2-O-benzyl 1-O-tert-butyl (2R,4S)-4-[(4-fluorophenyl)methyl]-5-hydroxypyrrolidine-1,2-dicarboxylate?
2-O-benzyl 1-O-tert-butyl (2R,4S)-4-[(4-fluorophenyl)methyl]-5-hydroxypyrrolidine-1,2-dicarboxylate has a molecular weight of 429.49 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzyl 1-O-tert-butyl (2R,4S)-4-[(4-fluorophenyl)methyl]-5-hydroxypyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 176761458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).