(4S)-4-amino-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-4-phenylbutan-1-one

C16H24N2O — CID 125146304

IUPAC(4S)-4-amino-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-4-phenylbutan-1-one
SMILESC[C@@H]1CC[C@@H](C)N1C(=O)CC[C@H](N)c1ccccc1
InChIInChI=1S/C16H24N2O/c1-12-8-9-13(2)18(12)16(19)11-10-15(17)14-6-4-3-5-7-14/h3-7,12-13,15H,8-11,17H2,1-2H3/t12-,13-,15+/m1/s1
InChIKeyHMCVLPZEUMXQAR-NFAWXSAZSA-N
MW260.38 g/mol
LogP2.87
Rot. Bonds4

About (4S)-4-amino-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-4-phenylbutan-1-one

(4S)-4-amino-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-4-phenylbutan-1-one (PubChem CID 125146304) has the molecular formula C16H24N2O and a molecular weight of 260.38 g/mol. Its IUPAC name is (4S)-4-amino-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-4-phenylbutan-1-one.

Molecular Properties

Compound Name(4S)-4-amino-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-4-phenylbutan-1-one
PubChem CID125146304
Molecular FormulaC16H24N2O
Molecular Weight260.38 g/mol
Exact Mass260.19
IUPAC Name(4S)-4-amino-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-4-phenylbutan-1-one
SMILESC[C@@H]1CC[C@@H](C)N1C(=O)CC[C@H](N)c1ccccc1
InChIInChI=1S/C16H24N2O/c1-12-8-9-13(2)18(12)16(19)11-10-15(17)14-6-4-3-5-7-14/h3-7,12-13,15H,8-11,17H2,1-2H3/t12-,13-,15+/m1/s1
InChIKeyHMCVLPZEUMXQAR-NFAWXSAZSA-N
XLogP2.87
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-4-phenylbutan-1-one?
The IUPAC name of (4S)-4-amino-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-4-phenylbutan-1-one (CID 125146304) is (4S)-4-amino-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-4-phenylbutan-1-one.
What is the SMILES notation for (4S)-4-amino-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-4-phenylbutan-1-one?
The canonical SMILES for (4S)-4-amino-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-4-phenylbutan-1-one is C[C@@H]1CC[C@@H](C)N1C(=O)CC[C@H](N)c1ccccc1.
What is the InChIKey of (4S)-4-amino-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-4-phenylbutan-1-one?
The InChIKey is HMCVLPZEUMXQAR-NFAWXSAZSA-N. The full InChI is InChI=1S/C16H24N2O/c1-12-8-9-13(2)18(12)16(19)11-10-15(17)14-6-4-3-5-7-14/h3-7,12-13,15H,8-11,17H2,1-2H3/t12-,13-,15+/m1/s1.
What are the key properties of (4S)-4-amino-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-4-phenylbutan-1-one?
(4S)-4-amino-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-4-phenylbutan-1-one has a molecular weight of 260.38 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-4-phenylbutan-1-one is sourced from PubChem (CID 125146304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).