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

C17H25FN2O — CID 119796817

IUPAC(2S)-2-amino-1-[4-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]-4-methylpentan-1-one
SMILESCC(C)C[C@H](N)C(=O)N1CC(c2ccc(F)cc2)CC1C
InChIInChI=1S/C17H25FN2O/c1-11(2)8-16(19)17(21)20-10-14(9-12(20)3)13-4-6-15(18)7-5-13/h4-7,11-12,14,16H,8-10,19H2,1-3H3/t12?,14?,16-/m0/s1
InChIKeyPLVYDQROLNYHOR-PXCJXSSVSA-N
MW292.40 g/mol
LogP2.90
Rot. Bonds4

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

(2S)-2-amino-1-[4-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]-4-methylpentan-1-one (PubChem CID 119796817) has the molecular formula C17H25FN2O and a molecular weight of 292.40 g/mol. Its IUPAC name is (2S)-2-amino-1-[4-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]-4-methylpentan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[4-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]-4-methylpentan-1-one
PubChem CID119796817
Molecular FormulaC17H25FN2O
Molecular Weight292.40 g/mol
Exact Mass292.20
IUPAC Name(2S)-2-amino-1-[4-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]-4-methylpentan-1-one
SMILESCC(C)C[C@H](N)C(=O)N1CC(c2ccc(F)cc2)CC1C
InChIInChI=1S/C17H25FN2O/c1-11(2)8-16(19)17(21)20-10-14(9-12(20)3)13-4-6-15(18)7-5-13/h4-7,11-12,14,16H,8-10,19H2,1-3H3/t12?,14?,16-/m0/s1
InChIKeyPLVYDQROLNYHOR-PXCJXSSVSA-N
XLogP2.90
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[4-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]-4-methylpentan-1-one?
The IUPAC name of (2S)-2-amino-1-[4-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]-4-methylpentan-1-one (CID 119796817) is (2S)-2-amino-1-[4-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]-4-methylpentan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[4-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]-4-methylpentan-1-one?
The canonical SMILES for (2S)-2-amino-1-[4-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]-4-methylpentan-1-one is CC(C)C[C@H](N)C(=O)N1CC(c2ccc(F)cc2)CC1C.
What is the InChIKey of (2S)-2-amino-1-[4-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]-4-methylpentan-1-one?
The InChIKey is PLVYDQROLNYHOR-PXCJXSSVSA-N. The full InChI is InChI=1S/C17H25FN2O/c1-11(2)8-16(19)17(21)20-10-14(9-12(20)3)13-4-6-15(18)7-5-13/h4-7,11-12,14,16H,8-10,19H2,1-3H3/t12?,14?,16-/m0/s1.
What are the key properties of (2S)-2-amino-1-[4-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]-4-methylpentan-1-one?
(2S)-2-amino-1-[4-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]-4-methylpentan-1-one has a molecular weight of 292.40 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[4-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]-4-methylpentan-1-one is sourced from PubChem (CID 119796817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).