(2S,3S)-2-anilino-3-phenyl-1-pyrrolidin-1-ylbutan-1-one

C20H24N2O — CID 172564232

IUPAC(2S,3S)-2-anilino-3-phenyl-1-pyrrolidin-1-ylbutan-1-one
SMILESC[C@@H](c1ccccc1)[C@H](Nc1ccccc1)C(=O)N1CCCC1
InChIInChI=1S/C20H24N2O/c1-16(17-10-4-2-5-11-17)19(20(23)22-14-8-9-15-22)21-18-12-6-3-7-13-18/h2-7,10-13,16,19,21H,8-9,14-15H2,1H3/t16-,19-/m0/s1
InChIKeyHSDYWTHHLFDOKT-LPHOPBHVSA-N
MW308.43 g/mol
LogP3.89
Rot. Bonds5

About (2S,3S)-2-anilino-3-phenyl-1-pyrrolidin-1-ylbutan-1-one

(2S,3S)-2-anilino-3-phenyl-1-pyrrolidin-1-ylbutan-1-one (PubChem CID 172564232) has the molecular formula C20H24N2O and a molecular weight of 308.43 g/mol. Its IUPAC name is (2S,3S)-2-anilino-3-phenyl-1-pyrrolidin-1-ylbutan-1-one.

Molecular Properties

Compound Name(2S,3S)-2-anilino-3-phenyl-1-pyrrolidin-1-ylbutan-1-one
PubChem CID172564232
Molecular FormulaC20H24N2O
Molecular Weight308.43 g/mol
Exact Mass308.19
IUPAC Name(2S,3S)-2-anilino-3-phenyl-1-pyrrolidin-1-ylbutan-1-one
SMILESC[C@@H](c1ccccc1)[C@H](Nc1ccccc1)C(=O)N1CCCC1
InChIInChI=1S/C20H24N2O/c1-16(17-10-4-2-5-11-17)19(20(23)22-14-8-9-15-22)21-18-12-6-3-7-13-18/h2-7,10-13,16,19,21H,8-9,14-15H2,1H3/t16-,19-/m0/s1
InChIKeyHSDYWTHHLFDOKT-LPHOPBHVSA-N
XLogP3.89
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-anilino-3-phenyl-1-pyrrolidin-1-ylbutan-1-one?
The IUPAC name of (2S,3S)-2-anilino-3-phenyl-1-pyrrolidin-1-ylbutan-1-one (CID 172564232) is (2S,3S)-2-anilino-3-phenyl-1-pyrrolidin-1-ylbutan-1-one.
What is the SMILES notation for (2S,3S)-2-anilino-3-phenyl-1-pyrrolidin-1-ylbutan-1-one?
The canonical SMILES for (2S,3S)-2-anilino-3-phenyl-1-pyrrolidin-1-ylbutan-1-one is C[C@@H](c1ccccc1)[C@H](Nc1ccccc1)C(=O)N1CCCC1.
What is the InChIKey of (2S,3S)-2-anilino-3-phenyl-1-pyrrolidin-1-ylbutan-1-one?
The InChIKey is HSDYWTHHLFDOKT-LPHOPBHVSA-N. The full InChI is InChI=1S/C20H24N2O/c1-16(17-10-4-2-5-11-17)19(20(23)22-14-8-9-15-22)21-18-12-6-3-7-13-18/h2-7,10-13,16,19,21H,8-9,14-15H2,1H3/t16-,19-/m0/s1.
What are the key properties of (2S,3S)-2-anilino-3-phenyl-1-pyrrolidin-1-ylbutan-1-one?
(2S,3S)-2-anilino-3-phenyl-1-pyrrolidin-1-ylbutan-1-one has a molecular weight of 308.43 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-anilino-3-phenyl-1-pyrrolidin-1-ylbutan-1-one is sourced from PubChem (CID 172564232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).