methyl (2S)-1-benzhydryl-5-oxopyrrolidine-2-carboxylate

C19H19NO3 — CID 14630708

IUPACmethyl (2S)-1-benzhydryl-5-oxopyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCC(=O)N1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H19NO3/c1-23-19(22)16-12-13-17(21)20(16)18(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,16,18H,12-13H2,1H3/t16-/m0/s1
InChIKeyDCCXKDLTNXHTQY-INIZCTEOSA-N
MW309.37 g/mol
LogP2.94
Rot. Bonds4

About methyl (2S)-1-benzhydryl-5-oxopyrrolidine-2-carboxylate

methyl (2S)-1-benzhydryl-5-oxopyrrolidine-2-carboxylate (PubChem CID 14630708) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is methyl (2S)-1-benzhydryl-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-benzhydryl-5-oxopyrrolidine-2-carboxylate
PubChem CID14630708
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Namemethyl (2S)-1-benzhydryl-5-oxopyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCC(=O)N1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H19NO3/c1-23-19(22)16-12-13-17(21)20(16)18(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,16,18H,12-13H2,1H3/t16-/m0/s1
InChIKeyDCCXKDLTNXHTQY-INIZCTEOSA-N
XLogP2.94
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-benzhydryl-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-benzhydryl-5-oxopyrrolidine-2-carboxylate (CID 14630708) is methyl (2S)-1-benzhydryl-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-benzhydryl-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-benzhydryl-5-oxopyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCC(=O)N1C(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl (2S)-1-benzhydryl-5-oxopyrrolidine-2-carboxylate?
The InChIKey is DCCXKDLTNXHTQY-INIZCTEOSA-N. The full InChI is InChI=1S/C19H19NO3/c1-23-19(22)16-12-13-17(21)20(16)18(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,16,18H,12-13H2,1H3/t16-/m0/s1.
What are the key properties of methyl (2S)-1-benzhydryl-5-oxopyrrolidine-2-carboxylate?
methyl (2S)-1-benzhydryl-5-oxopyrrolidine-2-carboxylate has a molecular weight of 309.37 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-benzhydryl-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 14630708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).