(3S)-2-amino-3-(4-chloro-2-fluorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one

C14H17ClF2N2O — CID 67554836

IUPAC(3S)-2-amino-3-(4-chloro-2-fluorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one
SMILESC[C@@H](c1ccc(Cl)cc1F)C(N)C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C14H17ClF2N2O/c1-8(11-3-2-9(15)6-12(11)17)13(18)14(20)19-5-4-10(16)7-19/h2-3,6,8,10,13H,4-5,7,18H2,1H3/t8-,10-,13?/m0/s1
InChIKeySLUCNYSXWVHVHL-FFVMOWJJSA-N
MW302.75 g/mol
LogP2.48
Rot. Bonds3

About (3S)-2-amino-3-(4-chloro-2-fluorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one

(3S)-2-amino-3-(4-chloro-2-fluorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one (PubChem CID 67554836) has the molecular formula C14H17ClF2N2O and a molecular weight of 302.75 g/mol. Its IUPAC name is (3S)-2-amino-3-(4-chloro-2-fluorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name(3S)-2-amino-3-(4-chloro-2-fluorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one
PubChem CID67554836
Molecular FormulaC14H17ClF2N2O
Molecular Weight302.75 g/mol
Exact Mass302.10
IUPAC Name(3S)-2-amino-3-(4-chloro-2-fluorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one
SMILESC[C@@H](c1ccc(Cl)cc1F)C(N)C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C14H17ClF2N2O/c1-8(11-3-2-9(15)6-12(11)17)13(18)14(20)19-5-4-10(16)7-19/h2-3,6,8,10,13H,4-5,7,18H2,1H3/t8-,10-,13?/m0/s1
InChIKeySLUCNYSXWVHVHL-FFVMOWJJSA-N
XLogP2.48
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 ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,3S)-2-amino-3-(3-chloro-4-fluorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one
CID 23645600
(2S,3S)-2-amino-3-(4-fluorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one
CID 11777801
(3S)-2-amino-3-(3,5-difluorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one
CID 67554893
(2S,3S)-2-amino-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(3-hydroxyphenyl)phenyl]butan-1-one
CID 10382757
5-[4-[(2S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]phenyl]-1-methylpyridin-2-one
CID 67553024
1-[[1-(4-chloro-2-fluorophenyl)-2-methylpropyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122009563
5-[4-[(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]phenyl]-1-(4-fluorophenyl)pyridin-2-one
CID 23645425
3-amino-2-[4-(4-fluorophenyl)phenyl]-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutanoic acid
CID 67555992
(2R)-1-[(3R)-3-aminopyrrolidin-1-yl]-2-(3,4-difluorophenyl)propan-1-one
CID 125146963
[4-(1-aminoethyl)piperidin-1-yl]-(5-chloro-2-fluorophenyl)methanone;hydrochloride
CID 119519531
N-[4-[5-[(2S,3S)-3-amino-4-[(3R)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]-1,2,4-oxadiazol-3-yl]-3-chlorophenyl]methanesulfonamide
CID 23645717
1-[(3S)-3-aminopyrrolidin-1-yl]-2-(3-chlorophenoxy)propan-1-one;hydrochloride
CID 119934342

Frequently Asked Questions

What is the IUPAC name of (3S)-2-amino-3-(4-chloro-2-fluorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one?
The IUPAC name of (3S)-2-amino-3-(4-chloro-2-fluorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one (CID 67554836) is (3S)-2-amino-3-(4-chloro-2-fluorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for (3S)-2-amino-3-(4-chloro-2-fluorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one?
The canonical SMILES for (3S)-2-amino-3-(4-chloro-2-fluorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one is C[C@@H](c1ccc(Cl)cc1F)C(N)C(=O)N1CC[C@H](F)C1.
What is the InChIKey of (3S)-2-amino-3-(4-chloro-2-fluorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one?
The InChIKey is SLUCNYSXWVHVHL-FFVMOWJJSA-N. The full InChI is InChI=1S/C14H17ClF2N2O/c1-8(11-3-2-9(15)6-12(11)17)13(18)14(20)19-5-4-10(16)7-19/h2-3,6,8,10,13H,4-5,7,18H2,1H3/t8-,10-,13?/m0/s1.
What are the key properties of (3S)-2-amino-3-(4-chloro-2-fluorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one?
(3S)-2-amino-3-(4-chloro-2-fluorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one has a molecular weight of 302.75 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-amino-3-(4-chloro-2-fluorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 67554836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).