[(1S,2S)-1-carboxy-1-[4-(4-fluorophenyl)phenyl]-3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxopropan-2-yl]azanium

C20H21F2N2O3+ — CID 91895754

IUPAC[(1S,2S)-1-carboxy-1-[4-(4-fluorophenyl)phenyl]-3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxopropan-2-yl]azanium
SMILES[NH3+][C@H](C(=O)N1CC[C@H](F)C1)[C@@H](C(=O)O)c1ccc(-c2ccc(F)cc2)cc1
InChIInChI=1S/C20H20F2N2O3/c21-15-7-5-13(6-8-15)12-1-3-14(4-2-12)17(20(26)27)18(23)19(25)24-10-9-16(22)11-24/h1-8,16-18H,9-11,23H2,(H,26,27)/p+1/t16-,17-,18-/m0/s1
InChIKeyDTKVWZHRUMDYLF-BZSNNMDCSA-O
MW375.40 g/mol
LogP1.84
Rot. Bonds5

About [(1S,2S)-1-carboxy-1-[4-(4-fluorophenyl)phenyl]-3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxopropan-2-yl]azanium

[(1S,2S)-1-carboxy-1-[4-(4-fluorophenyl)phenyl]-3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxopropan-2-yl]azanium (PubChem CID 91895754) has the molecular formula C20H21F2N2O3+ and a molecular weight of 375.40 g/mol. Its IUPAC name is [(1S,2S)-1-carboxy-1-[4-(4-fluorophenyl)phenyl]-3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxopropan-2-yl]azanium.

Molecular Properties

Compound Name[(1S,2S)-1-carboxy-1-[4-(4-fluorophenyl)phenyl]-3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxopropan-2-yl]azanium
PubChem CID91895754
Molecular FormulaC20H21F2N2O3+
Molecular Weight375.40 g/mol
Exact Mass375.15
IUPAC Name[(1S,2S)-1-carboxy-1-[4-(4-fluorophenyl)phenyl]-3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxopropan-2-yl]azanium
SMILES[NH3+][C@H](C(=O)N1CC[C@H](F)C1)[C@@H](C(=O)O)c1ccc(-c2ccc(F)cc2)cc1
InChIInChI=1S/C20H20F2N2O3/c21-15-7-5-13(6-8-15)12-1-3-14(4-2-12)17(20(26)27)18(23)19(25)24-10-9-16(22)11-24/h1-8,16-18H,9-11,23H2,(H,26,27)/p+1/t16-,17-,18-/m0/s1
InChIKeyDTKVWZHRUMDYLF-BZSNNMDCSA-O
XLogP1.84
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,3S)-3-amino-2-(4''-fluorobiphenyl-4-yl)-4-((S)-3-fluoropyrrolidin-1-yl)-N,N-dimethyl-4-oxobutanamide
CID 10250452
Phenylalanine derived inhibitor, 3
CID 23647691
(2S,3S)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-4-hydroxy-1-oxobutan-2-aminium; 2,2,2-trifluoroacetate
CID 91895751
(2S,3S)-3-[4-(4-fluorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-4-methoxy-1,4-dioxobutan-2-aminium; 2,2,2-trifluoroacetate
CID 91895755
(1S,2S)-1-carbamoyl-1-[4-(4-fluorophenyl)phenyl]-3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxopropan-2-aminium; 2,2,2-trifluoroacetate
CID 91895756
(1S,2S)-1-[4-(4-fluorophenyl)phenyl]-3-[(3S)-3-fluoropyrrolidin-1-yl]-1-(methylcarbamoyl)-3-oxopropan-2-aminium; 2,2,2-trifluoroacetate
CID 91895757
(1S,2S)-1-(ethylcarbamoyl)-1-[4-(4-fluorophenyl)phenyl]-3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxopropan-2-aminium; 2,2,2-trifluoroacetate
CID 91895759
(1S,2S)-1-[4-(4-fluorophenyl)phenyl]-3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxo-1-(propan-2-ylcarbamoyl)propan-2-aminium; 2,2,2-trifluoroacetate
CID 91895760
(1S,2S)-1-(cyclopropylcarbamoyl)-1-[4-(4-fluorophenyl)phenyl]-3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxopropan-2-aminium; 2,2,2-trifluoroacetate
CID 91895761
(1S,2S)-1-[4-(4-fluorophenyl)phenyl]-3-[(3S)-3-fluoropyrrolidin-1-yl]-1-[(2-hydroxyethyl)carbamoyl]-3-oxopropan-2-aminium; 2,2,2-trifluoroacetate
CID 91895762
(1S,2S)-1-[ethyl(methyl)carbamoyl]-1-[4-(4-fluorophenyl)phenyl]-3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxopropan-2-aminium; 2,2,2-trifluoroacetate
CID 91895764
(1S,2S)-1-(diethylcarbamoyl)-1-[4-(4-fluorophenyl)phenyl]-3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxopropan-2-aminium; 2,2,2-trifluoroacetate
CID 91895765

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-1-carboxy-1-[4-(4-fluorophenyl)phenyl]-3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxopropan-2-yl]azanium?
The IUPAC name of [(1S,2S)-1-carboxy-1-[4-(4-fluorophenyl)phenyl]-3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxopropan-2-yl]azanium (CID 91895754) is [(1S,2S)-1-carboxy-1-[4-(4-fluorophenyl)phenyl]-3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxopropan-2-yl]azanium.
What is the SMILES notation for [(1S,2S)-1-carboxy-1-[4-(4-fluorophenyl)phenyl]-3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxopropan-2-yl]azanium?
The canonical SMILES for [(1S,2S)-1-carboxy-1-[4-(4-fluorophenyl)phenyl]-3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxopropan-2-yl]azanium is [NH3+][C@H](C(=O)N1CC[C@H](F)C1)[C@@H](C(=O)O)c1ccc(-c2ccc(F)cc2)cc1.
What is the InChIKey of [(1S,2S)-1-carboxy-1-[4-(4-fluorophenyl)phenyl]-3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxopropan-2-yl]azanium?
The InChIKey is DTKVWZHRUMDYLF-BZSNNMDCSA-O. The full InChI is InChI=1S/C20H20F2N2O3/c21-15-7-5-13(6-8-15)12-1-3-14(4-2-12)17(20(26)27)18(23)19(25)24-10-9-16(22)11-24/h1-8,16-18H,9-11,23H2,(H,26,27)/p+1/t16-,17-,18-/m0/s1.
What are the key properties of [(1S,2S)-1-carboxy-1-[4-(4-fluorophenyl)phenyl]-3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxopropan-2-yl]azanium?
[(1S,2S)-1-carboxy-1-[4-(4-fluorophenyl)phenyl]-3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxopropan-2-yl]azanium has a molecular weight of 375.40 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-1-carboxy-1-[4-(4-fluorophenyl)phenyl]-3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxopropan-2-yl]azanium is sourced from PubChem (CID 91895754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).