ditert-butyl 4-benzyl-5-hydroxy-5-phenylpyrrolidine-1,2-dicarboxylate

C27H35NO5 — CID 19709607

IUPACditert-butyl 4-benzyl-5-hydroxy-5-phenylpyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)C1CC(Cc2ccccc2)C(O)(c2ccccc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C27H35NO5/c1-25(2,3)32-23(29)22-18-21(17-19-13-9-7-10-14-19)27(31,20-15-11-8-12-16-20)28(22)24(30)33-26(4,5)6/h7-16,21-22,31H,17-18H2,1-6H3
InChIKeyCFDXYWJXGFGLOV-UHFFFAOYSA-N
MW453.58 g/mol
LogP5.04
Rot. Bonds4

About ditert-butyl 4-benzyl-5-hydroxy-5-phenylpyrrolidine-1,2-dicarboxylate

ditert-butyl 4-benzyl-5-hydroxy-5-phenylpyrrolidine-1,2-dicarboxylate (PubChem CID 19709607) has the molecular formula C27H35NO5 and a molecular weight of 453.58 g/mol. Its IUPAC name is ditert-butyl 4-benzyl-5-hydroxy-5-phenylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 4-benzyl-5-hydroxy-5-phenylpyrrolidine-1,2-dicarboxylate
PubChem CID19709607
Molecular FormulaC27H35NO5
Molecular Weight453.58 g/mol
Exact Mass453.25
IUPAC Nameditert-butyl 4-benzyl-5-hydroxy-5-phenylpyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)C1CC(Cc2ccccc2)C(O)(c2ccccc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C27H35NO5/c1-25(2,3)32-23(29)22-18-21(17-19-13-9-7-10-14-19)27(31,20-15-11-8-12-16-20)28(22)24(30)33-26(4,5)6/h7-16,21-22,31H,17-18H2,1-6H3
InChIKeyCFDXYWJXGFGLOV-UHFFFAOYSA-N
XLogP5.04
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.58
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 4-benzyl-5-hydroxy-5-phenylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of ditert-butyl 4-benzyl-5-hydroxy-5-phenylpyrrolidine-1,2-dicarboxylate (CID 19709607) is ditert-butyl 4-benzyl-5-hydroxy-5-phenylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for ditert-butyl 4-benzyl-5-hydroxy-5-phenylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for ditert-butyl 4-benzyl-5-hydroxy-5-phenylpyrrolidine-1,2-dicarboxylate is CC(C)(C)OC(=O)C1CC(Cc2ccccc2)C(O)(c2ccccc2)N1C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 4-benzyl-5-hydroxy-5-phenylpyrrolidine-1,2-dicarboxylate?
The InChIKey is CFDXYWJXGFGLOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35NO5/c1-25(2,3)32-23(29)22-18-21(17-19-13-9-7-10-14-19)27(31,20-15-11-8-12-16-20)28(22)24(30)33-26(4,5)6/h7-16,21-22,31H,17-18H2,1-6H3.
What are the key properties of ditert-butyl 4-benzyl-5-hydroxy-5-phenylpyrrolidine-1,2-dicarboxylate?
ditert-butyl 4-benzyl-5-hydroxy-5-phenylpyrrolidine-1,2-dicarboxylate has a molecular weight of 453.58 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 4-benzyl-5-hydroxy-5-phenylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 19709607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).