2-benzhydryl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C23H27NO4 — CID 5047020

IUPAC2-benzhydryl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCCC1(C(=O)O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H27NO4/c1-22(2,3)28-21(27)24-16-10-15-23(24,20(25)26)19(17-11-6-4-7-12-17)18-13-8-5-9-14-18/h4-9,11-14,19H,10,15-16H2,1-3H3,(H,25,26)
InChIKeyRUBYLACKGJPIPO-UHFFFAOYSA-N
MW381.47 g/mol
LogP4.67
Rot. Bonds4

About 2-benzhydryl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

2-benzhydryl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 5047020) has the molecular formula C23H27NO4 and a molecular weight of 381.47 g/mol. Its IUPAC name is 2-benzhydryl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name2-benzhydryl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID5047020
Molecular FormulaC23H27NO4
Molecular Weight381.47 g/mol
Exact Mass381.19
IUPAC Name2-benzhydryl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCCC1(C(=O)O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H27NO4/c1-22(2,3)28-21(27)24-16-10-15-23(24,20(25)26)19(17-11-6-4-7-12-17)18-13-8-5-9-14-18/h4-9,11-14,19H,10,15-16H2,1-3H3,(H,25,26)
InChIKeyRUBYLACKGJPIPO-UHFFFAOYSA-N
XLogP4.67
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-benzhydryl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 2-benzhydryl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 5047020) is 2-benzhydryl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 2-benzhydryl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 2-benzhydryl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1CCCC1(C(=O)O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-benzhydryl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is RUBYLACKGJPIPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO4/c1-22(2,3)28-21(27)24-16-10-15-23(24,20(25)26)19(17-11-6-4-7-12-17)18-13-8-5-9-14-18/h4-9,11-14,19H,10,15-16H2,1-3H3,(H,25,26).
What are the key properties of 2-benzhydryl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
2-benzhydryl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 381.47 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzhydryl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 5047020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).