(2S)-2-amino-3-(4-chlorophenyl)-1-(3,3-difluoropyrrolidin-1-yl)butan-1-one

C14H17ClF2N2O — CID 71148670

IUPAC(2S)-2-amino-3-(4-chlorophenyl)-1-(3,3-difluoropyrrolidin-1-yl)butan-1-one
SMILESCC(c1ccc(Cl)cc1)[C@H](N)C(=O)N1CCC(F)(F)C1
InChIInChI=1S/C14H17ClF2N2O/c1-9(10-2-4-11(15)5-3-10)12(18)13(20)19-7-6-14(16,17)8-19/h2-5,9,12H,6-8,18H2,1H3/t9?,12-/m0/s1
InChIKeyAFORYWQLJOXUBF-ACGXKRRESA-N
MW302.75 g/mol
LogP2.64
Rot. Bonds3

About (2S)-2-amino-3-(4-chlorophenyl)-1-(3,3-difluoropyrrolidin-1-yl)butan-1-one

(2S)-2-amino-3-(4-chlorophenyl)-1-(3,3-difluoropyrrolidin-1-yl)butan-1-one (PubChem CID 71148670) has the molecular formula C14H17ClF2N2O and a molecular weight of 302.75 g/mol. Its IUPAC name is (2S)-2-amino-3-(4-chlorophenyl)-1-(3,3-difluoropyrrolidin-1-yl)butan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-3-(4-chlorophenyl)-1-(3,3-difluoropyrrolidin-1-yl)butan-1-one
PubChem CID71148670
Molecular FormulaC14H17ClF2N2O
Molecular Weight302.75 g/mol
Exact Mass302.10
IUPAC Name(2S)-2-amino-3-(4-chlorophenyl)-1-(3,3-difluoropyrrolidin-1-yl)butan-1-one
SMILESCC(c1ccc(Cl)cc1)[C@H](N)C(=O)N1CCC(F)(F)C1
InChIInChI=1S/C14H17ClF2N2O/c1-9(10-2-4-11(15)5-3-10)12(18)13(20)19-7-6-14(16,17)8-19/h2-5,9,12H,6-8,18H2,1H3/t9?,12-/m0/s1
InChIKeyAFORYWQLJOXUBF-ACGXKRRESA-N
XLogP2.64
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.75
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(4-chlorophenyl)-1-(3,3-difluoropyrrolidin-1-yl)butan-1-one?
The IUPAC name of (2S)-2-amino-3-(4-chlorophenyl)-1-(3,3-difluoropyrrolidin-1-yl)butan-1-one (CID 71148670) is (2S)-2-amino-3-(4-chlorophenyl)-1-(3,3-difluoropyrrolidin-1-yl)butan-1-one.
What is the SMILES notation for (2S)-2-amino-3-(4-chlorophenyl)-1-(3,3-difluoropyrrolidin-1-yl)butan-1-one?
The canonical SMILES for (2S)-2-amino-3-(4-chlorophenyl)-1-(3,3-difluoropyrrolidin-1-yl)butan-1-one is CC(c1ccc(Cl)cc1)[C@H](N)C(=O)N1CCC(F)(F)C1.
What is the InChIKey of (2S)-2-amino-3-(4-chlorophenyl)-1-(3,3-difluoropyrrolidin-1-yl)butan-1-one?
The InChIKey is AFORYWQLJOXUBF-ACGXKRRESA-N. The full InChI is InChI=1S/C14H17ClF2N2O/c1-9(10-2-4-11(15)5-3-10)12(18)13(20)19-7-6-14(16,17)8-19/h2-5,9,12H,6-8,18H2,1H3/t9?,12-/m0/s1.
What are the key properties of (2S)-2-amino-3-(4-chlorophenyl)-1-(3,3-difluoropyrrolidin-1-yl)butan-1-one?
(2S)-2-amino-3-(4-chlorophenyl)-1-(3,3-difluoropyrrolidin-1-yl)butan-1-one has a molecular weight of 302.75 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(4-chlorophenyl)-1-(3,3-difluoropyrrolidin-1-yl)butan-1-one is sourced from PubChem (CID 71148670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).