[(2S,3S)-3-[4-(3-ethoxycarbonylphenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium

C23H28FN2O3+ — CID 91895822

IUPAC[(2S,3S)-3-[4-(3-ethoxycarbonylphenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium
SMILESCCOC(=O)c1cccc(-c2ccc([C@H](C)[C@H]([NH3+])C(=O)N3CC[C@H](F)C3)cc2)c1
InChIInChI=1S/C23H27FN2O3/c1-3-29-23(28)19-6-4-5-18(13-19)17-9-7-16(8-10-17)15(2)21(25)22(27)26-12-11-20(24)14-26/h4-10,13,15,20-21H,3,11-12,14,25H2,1-2H3/p+1/t15-,20-,21-/m0/s1
InChIKeyHHUJSBHWHUGOTO-JHVJFLLYSA-O
MW399.49 g/mol
LogP2.81
Rot. Bonds6

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

[(2S,3S)-3-[4-(3-ethoxycarbonylphenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium (PubChem CID 91895822) has the molecular formula C23H28FN2O3+ and a molecular weight of 399.49 g/mol. Its IUPAC name is [(2S,3S)-3-[4-(3-ethoxycarbonylphenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium.

Molecular Properties

Compound Name[(2S,3S)-3-[4-(3-ethoxycarbonylphenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium
PubChem CID91895822
Molecular FormulaC23H28FN2O3+
Molecular Weight399.49 g/mol
Exact Mass399.21
IUPAC Name[(2S,3S)-3-[4-(3-ethoxycarbonylphenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium
SMILESCCOC(=O)c1cccc(-c2ccc([C@H](C)[C@H]([NH3+])C(=O)N3CC[C@H](F)C3)cc2)c1
InChIInChI=1S/C23H27FN2O3/c1-3-29-23(28)19-6-4-5-18(13-19)17-9-7-16(8-10-17)15(2)21(25)22(27)26-12-11-20(24)14-26/h4-10,13,15,20-21H,3,11-12,14,25H2,1-2H3/p+1/t15-,20-,21-/m0/s1
InChIKeyHHUJSBHWHUGOTO-JHVJFLLYSA-O
XLogP2.81
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-[4-(3-ethoxycarbonylphenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium?
The IUPAC name of [(2S,3S)-3-[4-(3-ethoxycarbonylphenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium (CID 91895822) is [(2S,3S)-3-[4-(3-ethoxycarbonylphenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium.
What is the SMILES notation for [(2S,3S)-3-[4-(3-ethoxycarbonylphenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium?
The canonical SMILES for [(2S,3S)-3-[4-(3-ethoxycarbonylphenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium is CCOC(=O)c1cccc(-c2ccc([C@H](C)[C@H]([NH3+])C(=O)N3CC[C@H](F)C3)cc2)c1.
What is the InChIKey of [(2S,3S)-3-[4-(3-ethoxycarbonylphenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium?
The InChIKey is HHUJSBHWHUGOTO-JHVJFLLYSA-O. The full InChI is InChI=1S/C23H27FN2O3/c1-3-29-23(28)19-6-4-5-18(13-19)17-9-7-16(8-10-17)15(2)21(25)22(27)26-12-11-20(24)14-26/h4-10,13,15,20-21H,3,11-12,14,25H2,1-2H3/p+1/t15-,20-,21-/m0/s1.
What are the key properties of [(2S,3S)-3-[4-(3-ethoxycarbonylphenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium?
[(2S,3S)-3-[4-(3-ethoxycarbonylphenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium has a molecular weight of 399.49 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-[4-(3-ethoxycarbonylphenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium is sourced from PubChem (CID 91895822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).