(2S)-2-amino-1-[(2S,4S)-4-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]-4-methylsulfanylbutan-1-one

C16H23FN2OS — CID 124688053

IUPAC(2S)-2-amino-1-[(2S,4S)-4-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]-4-methylsulfanylbutan-1-one
SMILESCSCC[C@H](N)C(=O)N1C[C@H](c2ccc(F)cc2)C[C@@H]1C
InChIInChI=1S/C16H23FN2OS/c1-11-9-13(12-3-5-14(17)6-4-12)10-19(11)16(20)15(18)7-8-21-2/h3-6,11,13,15H,7-10,18H2,1-2H3/t11-,13+,15-/m0/s1
InChIKeyGEKRJNOPTLMHTE-LNSITVRQSA-N
MW310.44 g/mol
LogP2.61
Rot. Bonds5

About (2S)-2-amino-1-[(2S,4S)-4-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]-4-methylsulfanylbutan-1-one

(2S)-2-amino-1-[(2S,4S)-4-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]-4-methylsulfanylbutan-1-one (PubChem CID 124688053) has the molecular formula C16H23FN2OS and a molecular weight of 310.44 g/mol. Its IUPAC name is (2S)-2-amino-1-[(2S,4S)-4-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]-4-methylsulfanylbutan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[(2S,4S)-4-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]-4-methylsulfanylbutan-1-one
PubChem CID124688053
Molecular FormulaC16H23FN2OS
Molecular Weight310.44 g/mol
Exact Mass310.15
IUPAC Name(2S)-2-amino-1-[(2S,4S)-4-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]-4-methylsulfanylbutan-1-one
SMILESCSCC[C@H](N)C(=O)N1C[C@H](c2ccc(F)cc2)C[C@@H]1C
InChIInChI=1S/C16H23FN2OS/c1-11-9-13(12-3-5-14(17)6-4-12)10-19(11)16(20)15(18)7-8-21-2/h3-6,11,13,15H,7-10,18H2,1-2H3/t11-,13+,15-/m0/s1
InChIKeyGEKRJNOPTLMHTE-LNSITVRQSA-N
XLogP2.61
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[(2S,4S)-4-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]-4-methylsulfanylbutan-1-one?
The IUPAC name of (2S)-2-amino-1-[(2S,4S)-4-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]-4-methylsulfanylbutan-1-one (CID 124688053) is (2S)-2-amino-1-[(2S,4S)-4-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]-4-methylsulfanylbutan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[(2S,4S)-4-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]-4-methylsulfanylbutan-1-one?
The canonical SMILES for (2S)-2-amino-1-[(2S,4S)-4-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]-4-methylsulfanylbutan-1-one is CSCC[C@H](N)C(=O)N1C[C@H](c2ccc(F)cc2)C[C@@H]1C.
What is the InChIKey of (2S)-2-amino-1-[(2S,4S)-4-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]-4-methylsulfanylbutan-1-one?
The InChIKey is GEKRJNOPTLMHTE-LNSITVRQSA-N. The full InChI is InChI=1S/C16H23FN2OS/c1-11-9-13(12-3-5-14(17)6-4-12)10-19(11)16(20)15(18)7-8-21-2/h3-6,11,13,15H,7-10,18H2,1-2H3/t11-,13+,15-/m0/s1.
What are the key properties of (2S)-2-amino-1-[(2S,4S)-4-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]-4-methylsulfanylbutan-1-one?
(2S)-2-amino-1-[(2S,4S)-4-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]-4-methylsulfanylbutan-1-one has a molecular weight of 310.44 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[(2S,4S)-4-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]-4-methylsulfanylbutan-1-one is sourced from PubChem (CID 124688053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).