(2S)-2-(dibenzylamino)-1-[(2S,3R)-3-phenyloxiran-2-yl]propan-1-one

C25H25NO2 — CID 10595423

IUPAC(2S)-2-(dibenzylamino)-1-[(2S,3R)-3-phenyloxiran-2-yl]propan-1-one
SMILESC[C@@H](C(=O)[C@H]1O[C@@H]1c1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C25H25NO2/c1-19(23(27)25-24(28-25)22-15-9-4-10-16-22)26(17-20-11-5-2-6-12-20)18-21-13-7-3-8-14-21/h2-16,19,24-25H,17-18H2,1H3/t19-,24+,25+/m0/s1
InChIKeyFZBMWNQRMZSCRA-QTLGCAHFSA-N
MW371.48 g/mol
LogP4.79
Rot. Bonds8

About (2S)-2-(dibenzylamino)-1-[(2S,3R)-3-phenyloxiran-2-yl]propan-1-one

(2S)-2-(dibenzylamino)-1-[(2S,3R)-3-phenyloxiran-2-yl]propan-1-one (PubChem CID 10595423) has the molecular formula C25H25NO2 and a molecular weight of 371.48 g/mol. Its IUPAC name is (2S)-2-(dibenzylamino)-1-[(2S,3R)-3-phenyloxiran-2-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-(dibenzylamino)-1-[(2S,3R)-3-phenyloxiran-2-yl]propan-1-one
PubChem CID10595423
Molecular FormulaC25H25NO2
Molecular Weight371.48 g/mol
Exact Mass371.19
IUPAC Name(2S)-2-(dibenzylamino)-1-[(2S,3R)-3-phenyloxiran-2-yl]propan-1-one
SMILESC[C@@H](C(=O)[C@H]1O[C@@H]1c1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C25H25NO2/c1-19(23(27)25-24(28-25)22-15-9-4-10-16-22)26(17-20-11-5-2-6-12-20)18-21-13-7-3-8-14-21/h2-16,19,24-25H,17-18H2,1H3/t19-,24+,25+/m0/s1
InChIKeyFZBMWNQRMZSCRA-QTLGCAHFSA-N
XLogP4.79
TPSA32.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(dibenzylamino)-1-[(2S,3R)-3-phenyloxiran-2-yl]propan-1-one?
The IUPAC name of (2S)-2-(dibenzylamino)-1-[(2S,3R)-3-phenyloxiran-2-yl]propan-1-one (CID 10595423) is (2S)-2-(dibenzylamino)-1-[(2S,3R)-3-phenyloxiran-2-yl]propan-1-one.
What is the SMILES notation for (2S)-2-(dibenzylamino)-1-[(2S,3R)-3-phenyloxiran-2-yl]propan-1-one?
The canonical SMILES for (2S)-2-(dibenzylamino)-1-[(2S,3R)-3-phenyloxiran-2-yl]propan-1-one is C[C@@H](C(=O)[C@H]1O[C@@H]1c1ccccc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (2S)-2-(dibenzylamino)-1-[(2S,3R)-3-phenyloxiran-2-yl]propan-1-one?
The InChIKey is FZBMWNQRMZSCRA-QTLGCAHFSA-N. The full InChI is InChI=1S/C25H25NO2/c1-19(23(27)25-24(28-25)22-15-9-4-10-16-22)26(17-20-11-5-2-6-12-20)18-21-13-7-3-8-14-21/h2-16,19,24-25H,17-18H2,1H3/t19-,24+,25+/m0/s1.
What are the key properties of (2S)-2-(dibenzylamino)-1-[(2S,3R)-3-phenyloxiran-2-yl]propan-1-one?
(2S)-2-(dibenzylamino)-1-[(2S,3R)-3-phenyloxiran-2-yl]propan-1-one has a molecular weight of 371.48 g/mol, XLogP of 4.79, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(dibenzylamino)-1-[(2S,3R)-3-phenyloxiran-2-yl]propan-1-one is sourced from PubChem (CID 10595423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).