(2S)-1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-4-(2-fluorophenyl)-2-methylbutan-1-one

C16H23FN2O — CID 124688628

IUPAC(2S)-1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-4-(2-fluorophenyl)-2-methylbutan-1-one
SMILESC[C@@H](CCc1ccccc1F)C(=O)N1CCC[C@H]1CN
InChIInChI=1S/C16H23FN2O/c1-12(8-9-13-5-2-3-7-15(13)17)16(20)19-10-4-6-14(19)11-18/h2-3,5,7,12,14H,4,6,8-11,18H2,1H3/t12-,14-/m0/s1
InChIKeyWPUOJSFLPILLII-JSGCOSHPSA-N
MW278.37 g/mol
LogP2.34
Rot. Bonds5

About (2S)-1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-4-(2-fluorophenyl)-2-methylbutan-1-one

(2S)-1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-4-(2-fluorophenyl)-2-methylbutan-1-one (PubChem CID 124688628) has the molecular formula C16H23FN2O and a molecular weight of 278.37 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-4-(2-fluorophenyl)-2-methylbutan-1-one.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-4-(2-fluorophenyl)-2-methylbutan-1-one
PubChem CID124688628
Molecular FormulaC16H23FN2O
Molecular Weight278.37 g/mol
Exact Mass278.18
IUPAC Name(2S)-1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-4-(2-fluorophenyl)-2-methylbutan-1-one
SMILESC[C@@H](CCc1ccccc1F)C(=O)N1CCC[C@H]1CN
InChIInChI=1S/C16H23FN2O/c1-12(8-9-13-5-2-3-7-15(13)17)16(20)19-10-4-6-14(19)11-18/h2-3,5,7,12,14H,4,6,8-11,18H2,1H3/t12-,14-/m0/s1
InChIKeyWPUOJSFLPILLII-JSGCOSHPSA-N
XLogP2.34
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-4-(2-fluorophenyl)-2-methylbutan-1-one?
The IUPAC name of (2S)-1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-4-(2-fluorophenyl)-2-methylbutan-1-one (CID 124688628) is (2S)-1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-4-(2-fluorophenyl)-2-methylbutan-1-one.
What is the SMILES notation for (2S)-1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-4-(2-fluorophenyl)-2-methylbutan-1-one?
The canonical SMILES for (2S)-1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-4-(2-fluorophenyl)-2-methylbutan-1-one is C[C@@H](CCc1ccccc1F)C(=O)N1CCC[C@H]1CN.
What is the InChIKey of (2S)-1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-4-(2-fluorophenyl)-2-methylbutan-1-one?
The InChIKey is WPUOJSFLPILLII-JSGCOSHPSA-N. The full InChI is InChI=1S/C16H23FN2O/c1-12(8-9-13-5-2-3-7-15(13)17)16(20)19-10-4-6-14(19)11-18/h2-3,5,7,12,14H,4,6,8-11,18H2,1H3/t12-,14-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-4-(2-fluorophenyl)-2-methylbutan-1-one?
(2S)-1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-4-(2-fluorophenyl)-2-methylbutan-1-one has a molecular weight of 278.37 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-4-(2-fluorophenyl)-2-methylbutan-1-one is sourced from PubChem (CID 124688628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).