(2S,4S)-1-(2,2-diphenylacetyl)-4-phenoxypyrrolidine-2-carboxylic acid

C25H23NO4 — CID 138374612

IUPAC(2S,4S)-1-(2,2-diphenylacetyl)-4-phenoxypyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](Oc2ccccc2)CN1C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H23NO4/c27-24(23(18-10-4-1-5-11-18)19-12-6-2-7-13-19)26-17-21(16-22(26)25(28)29)30-20-14-8-3-9-15-20/h1-15,21-23H,16-17H2,(H,28,29)/t21-,22-/m0/s1
InChIKeyJYVNYAQCWNLRLM-VXKWHMMOSA-N
MW401.46 g/mol
LogP3.95
Rot. Bonds6

About (2S,4S)-1-(2,2-diphenylacetyl)-4-phenoxypyrrolidine-2-carboxylic acid

(2S,4S)-1-(2,2-diphenylacetyl)-4-phenoxypyrrolidine-2-carboxylic acid (PubChem CID 138374612) has the molecular formula C25H23NO4 and a molecular weight of 401.46 g/mol. Its IUPAC name is (2S,4S)-1-(2,2-diphenylacetyl)-4-phenoxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-1-(2,2-diphenylacetyl)-4-phenoxypyrrolidine-2-carboxylic acid
PubChem CID138374612
Molecular FormulaC25H23NO4
Molecular Weight401.46 g/mol
Exact Mass401.16
IUPAC Name(2S,4S)-1-(2,2-diphenylacetyl)-4-phenoxypyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](Oc2ccccc2)CN1C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H23NO4/c27-24(23(18-10-4-1-5-11-18)19-12-6-2-7-13-19)26-17-21(16-22(26)25(28)29)30-20-14-8-3-9-15-20/h1-15,21-23H,16-17H2,(H,28,29)/t21-,22-/m0/s1
InChIKeyJYVNYAQCWNLRLM-VXKWHMMOSA-N
XLogP3.95
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-(2,2-diphenylacetyl)-4-phenoxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-1-(2,2-diphenylacetyl)-4-phenoxypyrrolidine-2-carboxylic acid (CID 138374612) is (2S,4S)-1-(2,2-diphenylacetyl)-4-phenoxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-1-(2,2-diphenylacetyl)-4-phenoxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-1-(2,2-diphenylacetyl)-4-phenoxypyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@H](Oc2ccccc2)CN1C(=O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S,4S)-1-(2,2-diphenylacetyl)-4-phenoxypyrrolidine-2-carboxylic acid?
The InChIKey is JYVNYAQCWNLRLM-VXKWHMMOSA-N. The full InChI is InChI=1S/C25H23NO4/c27-24(23(18-10-4-1-5-11-18)19-12-6-2-7-13-19)26-17-21(16-22(26)25(28)29)30-20-14-8-3-9-15-20/h1-15,21-23H,16-17H2,(H,28,29)/t21-,22-/m0/s1.
What are the key properties of (2S,4S)-1-(2,2-diphenylacetyl)-4-phenoxypyrrolidine-2-carboxylic acid?
(2S,4S)-1-(2,2-diphenylacetyl)-4-phenoxypyrrolidine-2-carboxylic acid has a molecular weight of 401.46 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-(2,2-diphenylacetyl)-4-phenoxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 138374612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).