(2-morpholin-4-yl-1-phenylethyl) 2-[(2S)-2-(benzoylcarbamoyl)pyrrolidin-1-yl]acetate

C26H31N3O5 — CID 22878877

IUPAC(2-morpholin-4-yl-1-phenylethyl) 2-[(2S)-2-(benzoylcarbamoyl)pyrrolidin-1-yl]acetate
SMILESO=C(CN1CCC[C@H]1C(=O)NC(=O)c1ccccc1)OC(CN1CCOCC1)c1ccccc1
InChIInChI=1S/C26H31N3O5/c30-24(34-23(20-8-3-1-4-9-20)18-28-14-16-33-17-15-28)19-29-13-7-12-22(29)26(32)27-25(31)21-10-5-2-6-11-21/h1-6,8-11,22-23H,7,12-19H2,(H,27,31,32)/t22-,23?/m0/s1
InChIKeyGIHSXIKDJLVKQL-NQCNTLBGSA-N
MW465.55 g/mol
LogP2.02
Rot. Bonds8

About (2-morpholin-4-yl-1-phenylethyl) 2-[(2S)-2-(benzoylcarbamoyl)pyrrolidin-1-yl]acetate

(2-morpholin-4-yl-1-phenylethyl) 2-[(2S)-2-(benzoylcarbamoyl)pyrrolidin-1-yl]acetate (PubChem CID 22878877) has the molecular formula C26H31N3O5 and a molecular weight of 465.55 g/mol. Its IUPAC name is (2-morpholin-4-yl-1-phenylethyl) 2-[(2S)-2-(benzoylcarbamoyl)pyrrolidin-1-yl]acetate.

Molecular Properties

Compound Name(2-morpholin-4-yl-1-phenylethyl) 2-[(2S)-2-(benzoylcarbamoyl)pyrrolidin-1-yl]acetate
PubChem CID22878877
Molecular FormulaC26H31N3O5
Molecular Weight465.55 g/mol
Exact Mass465.23
IUPAC Name(2-morpholin-4-yl-1-phenylethyl) 2-[(2S)-2-(benzoylcarbamoyl)pyrrolidin-1-yl]acetate
SMILESO=C(CN1CCC[C@H]1C(=O)NC(=O)c1ccccc1)OC(CN1CCOCC1)c1ccccc1
InChIInChI=1S/C26H31N3O5/c30-24(34-23(20-8-3-1-4-9-20)18-28-14-16-33-17-15-28)19-29-13-7-12-22(29)26(32)27-25(31)21-10-5-2-6-11-21/h1-6,8-11,22-23H,7,12-19H2,(H,27,31,32)/t22-,23?/m0/s1
InChIKeyGIHSXIKDJLVKQL-NQCNTLBGSA-N
XLogP2.02
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-morpholin-4-yl-1-phenylethyl) 2-[(2S)-2-(benzoylcarbamoyl)pyrrolidin-1-yl]acetate?
The IUPAC name of (2-morpholin-4-yl-1-phenylethyl) 2-[(2S)-2-(benzoylcarbamoyl)pyrrolidin-1-yl]acetate (CID 22878877) is (2-morpholin-4-yl-1-phenylethyl) 2-[(2S)-2-(benzoylcarbamoyl)pyrrolidin-1-yl]acetate.
What is the SMILES notation for (2-morpholin-4-yl-1-phenylethyl) 2-[(2S)-2-(benzoylcarbamoyl)pyrrolidin-1-yl]acetate?
The canonical SMILES for (2-morpholin-4-yl-1-phenylethyl) 2-[(2S)-2-(benzoylcarbamoyl)pyrrolidin-1-yl]acetate is O=C(CN1CCC[C@H]1C(=O)NC(=O)c1ccccc1)OC(CN1CCOCC1)c1ccccc1.
What is the InChIKey of (2-morpholin-4-yl-1-phenylethyl) 2-[(2S)-2-(benzoylcarbamoyl)pyrrolidin-1-yl]acetate?
The InChIKey is GIHSXIKDJLVKQL-NQCNTLBGSA-N. The full InChI is InChI=1S/C26H31N3O5/c30-24(34-23(20-8-3-1-4-9-20)18-28-14-16-33-17-15-28)19-29-13-7-12-22(29)26(32)27-25(31)21-10-5-2-6-11-21/h1-6,8-11,22-23H,7,12-19H2,(H,27,31,32)/t22-,23?/m0/s1.
What are the key properties of (2-morpholin-4-yl-1-phenylethyl) 2-[(2S)-2-(benzoylcarbamoyl)pyrrolidin-1-yl]acetate?
(2-morpholin-4-yl-1-phenylethyl) 2-[(2S)-2-(benzoylcarbamoyl)pyrrolidin-1-yl]acetate has a molecular weight of 465.55 g/mol, XLogP of 2.02, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-morpholin-4-yl-1-phenylethyl) 2-[(2S)-2-(benzoylcarbamoyl)pyrrolidin-1-yl]acetate is sourced from PubChem (CID 22878877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).