1-[(3R,4S)-3-amino-4-propan-2-ylpyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one

C11H19F3N2O — CID 72851145

IUPAC1-[(3R,4S)-3-amino-4-propan-2-ylpyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one
SMILESCC(C)[C@H]1CN(C(=O)CCC(F)(F)F)C[C@@H]1N
InChIInChI=1S/C11H19F3N2O/c1-7(2)8-5-16(6-9(8)15)10(17)3-4-11(12,13)14/h7-9H,3-6,15H2,1-2H3/t8-,9+/m1/s1
InChIKeyVCESBYQMWQBTJK-BDAKNGLRSA-N
MW252.28 g/mol
LogP1.77
Rot. Bonds3

About 1-[(3R,4S)-3-amino-4-propan-2-ylpyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one

1-[(3R,4S)-3-amino-4-propan-2-ylpyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one (PubChem CID 72851145) has the molecular formula C11H19F3N2O and a molecular weight of 252.28 g/mol. Its IUPAC name is 1-[(3R,4S)-3-amino-4-propan-2-ylpyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one.

Molecular Properties

Compound Name1-[(3R,4S)-3-amino-4-propan-2-ylpyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one
PubChem CID72851145
Molecular FormulaC11H19F3N2O
Molecular Weight252.28 g/mol
Exact Mass252.14
IUPAC Name1-[(3R,4S)-3-amino-4-propan-2-ylpyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one
SMILESCC(C)[C@H]1CN(C(=O)CCC(F)(F)F)C[C@@H]1N
InChIInChI=1S/C11H19F3N2O/c1-7(2)8-5-16(6-9(8)15)10(17)3-4-11(12,13)14/h7-9H,3-6,15H2,1-2H3/t8-,9+/m1/s1
InChIKeyVCESBYQMWQBTJK-BDAKNGLRSA-N
XLogP1.77
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-3-amino-4-propan-2-ylpyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one?
The IUPAC name of 1-[(3R,4S)-3-amino-4-propan-2-ylpyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one (CID 72851145) is 1-[(3R,4S)-3-amino-4-propan-2-ylpyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one.
What is the SMILES notation for 1-[(3R,4S)-3-amino-4-propan-2-ylpyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one?
The canonical SMILES for 1-[(3R,4S)-3-amino-4-propan-2-ylpyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one is CC(C)[C@H]1CN(C(=O)CCC(F)(F)F)C[C@@H]1N.
What is the InChIKey of 1-[(3R,4S)-3-amino-4-propan-2-ylpyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one?
The InChIKey is VCESBYQMWQBTJK-BDAKNGLRSA-N. The full InChI is InChI=1S/C11H19F3N2O/c1-7(2)8-5-16(6-9(8)15)10(17)3-4-11(12,13)14/h7-9H,3-6,15H2,1-2H3/t8-,9+/m1/s1.
What are the key properties of 1-[(3R,4S)-3-amino-4-propan-2-ylpyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one?
1-[(3R,4S)-3-amino-4-propan-2-ylpyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one has a molecular weight of 252.28 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-3-amino-4-propan-2-ylpyrrolidin-1-yl]-4,4,4-trifluorobutan-1-one is sourced from PubChem (CID 72851145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).