[(2S,3S)-3-(3-chloro-4-fluorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium

C14H18ClF2N2O+ — CID 91895800

IUPAC[(2S,3S)-3-(3-chloro-4-fluorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium
SMILESC[C@@H](c1ccc(F)c(Cl)c1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C14H17ClF2N2O/c1-8(9-2-3-12(17)11(15)6-9)13(18)14(20)19-5-4-10(16)7-19/h2-3,6,8,10,13H,4-5,7,18H2,1H3/p+1/t8-,10-,13-/m0/s1
InChIKeyGKGVXNPQOXQUNV-FWDPORAESA-O
MW303.76 g/mol
LogP1.76
Rot. Bonds3

About [(2S,3S)-3-(3-chloro-4-fluorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium

[(2S,3S)-3-(3-chloro-4-fluorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium (PubChem CID 91895800) has the molecular formula C14H18ClF2N2O+ and a molecular weight of 303.76 g/mol. Its IUPAC name is [(2S,3S)-3-(3-chloro-4-fluorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium.

Molecular Properties

Compound Name[(2S,3S)-3-(3-chloro-4-fluorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium
PubChem CID91895800
Molecular FormulaC14H18ClF2N2O+
Molecular Weight303.76 g/mol
Exact Mass303.11
IUPAC Name[(2S,3S)-3-(3-chloro-4-fluorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium
SMILESC[C@@H](c1ccc(F)c(Cl)c1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C14H17ClF2N2O/c1-8(9-2-3-12(17)11(15)6-9)13(18)14(20)19-5-4-10(16)7-19/h2-3,6,8,10,13H,4-5,7,18H2,1H3/p+1/t8-,10-,13-/m0/s1
InChIKeyGKGVXNPQOXQUNV-FWDPORAESA-O
XLogP1.76
TPSA47.95 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.76
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-(3-chloro-4-fluorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium?
The IUPAC name of [(2S,3S)-3-(3-chloro-4-fluorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium (CID 91895800) is [(2S,3S)-3-(3-chloro-4-fluorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium.
What is the SMILES notation for [(2S,3S)-3-(3-chloro-4-fluorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium?
The canonical SMILES for [(2S,3S)-3-(3-chloro-4-fluorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium is C[C@@H](c1ccc(F)c(Cl)c1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1.
What is the InChIKey of [(2S,3S)-3-(3-chloro-4-fluorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium?
The InChIKey is GKGVXNPQOXQUNV-FWDPORAESA-O. The full InChI is InChI=1S/C14H17ClF2N2O/c1-8(9-2-3-12(17)11(15)6-9)13(18)14(20)19-5-4-10(16)7-19/h2-3,6,8,10,13H,4-5,7,18H2,1H3/p+1/t8-,10-,13-/m0/s1.
What are the key properties of [(2S,3S)-3-(3-chloro-4-fluorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium?
[(2S,3S)-3-(3-chloro-4-fluorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium has a molecular weight of 303.76 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-(3-chloro-4-fluorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium is sourced from PubChem (CID 91895800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).