4-benzyl-5-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpyrrolidine-2-carboxylic acid

C23H27NO5 — CID 54311929

IUPAC4-benzyl-5-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C(C(=O)O)CC(Cc2ccccc2)C1(O)c1ccccc1
InChIInChI=1S/C23H27NO5/c1-22(2,3)29-21(27)24-19(20(25)26)15-18(14-16-10-6-4-7-11-16)23(24,28)17-12-8-5-9-13-17/h4-13,18-19,28H,14-15H2,1-3H3,(H,25,26)
InChIKeySLMSJFUOEQIHII-UHFFFAOYSA-N
MW397.47 g/mol
LogP3.78
Rot. Bonds4

About 4-benzyl-5-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpyrrolidine-2-carboxylic acid

4-benzyl-5-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpyrrolidine-2-carboxylic acid (PubChem CID 54311929) has the molecular formula C23H27NO5 and a molecular weight of 397.47 g/mol. Its IUPAC name is 4-benzyl-5-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-benzyl-5-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpyrrolidine-2-carboxylic acid
PubChem CID54311929
Molecular FormulaC23H27NO5
Molecular Weight397.47 g/mol
Exact Mass397.19
IUPAC Name4-benzyl-5-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C(C(=O)O)CC(Cc2ccccc2)C1(O)c1ccccc1
InChIInChI=1S/C23H27NO5/c1-22(2,3)29-21(27)24-19(20(25)26)15-18(14-16-10-6-4-7-11-16)23(24,28)17-12-8-5-9-13-17/h4-13,18-19,28H,14-15H2,1-3H3,(H,25,26)
InChIKeySLMSJFUOEQIHII-UHFFFAOYSA-N
XLogP3.78
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-5-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpyrrolidine-2-carboxylic acid?
The IUPAC name of 4-benzyl-5-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpyrrolidine-2-carboxylic acid (CID 54311929) is 4-benzyl-5-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-benzyl-5-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-benzyl-5-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1C(C(=O)O)CC(Cc2ccccc2)C1(O)c1ccccc1.
What is the InChIKey of 4-benzyl-5-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpyrrolidine-2-carboxylic acid?
The InChIKey is SLMSJFUOEQIHII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO5/c1-22(2,3)29-21(27)24-19(20(25)26)15-18(14-16-10-6-4-7-11-16)23(24,28)17-12-8-5-9-13-17/h4-13,18-19,28H,14-15H2,1-3H3,(H,25,26).
What are the key properties of 4-benzyl-5-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpyrrolidine-2-carboxylic acid?
4-benzyl-5-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpyrrolidine-2-carboxylic acid has a molecular weight of 397.47 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-5-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 54311929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).