[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-(4-piperidin-1-ylphenyl)butan-2-yl]azanium

C19H29FN3O+ — CID 91895810

IUPAC[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-(4-piperidin-1-ylphenyl)butan-2-yl]azanium
SMILESC[C@@H](c1ccc(N2CCCCC2)cc1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C19H28FN3O/c1-14(18(21)19(24)23-12-9-16(20)13-23)15-5-7-17(8-6-15)22-10-3-2-4-11-22/h5-8,14,16,18H,2-4,9-13,21H2,1H3/p+1/t14-,16-,18-/m0/s1
InChIKeyRQZIRLQGYHJWHU-ZVZYQTTQSA-O
MW334.46 g/mol
LogP1.96
Rot. Bonds4

About [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-(4-piperidin-1-ylphenyl)butan-2-yl]azanium

[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-(4-piperidin-1-ylphenyl)butan-2-yl]azanium (PubChem CID 91895810) has the molecular formula C19H29FN3O+ and a molecular weight of 334.46 g/mol. Its IUPAC name is [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-(4-piperidin-1-ylphenyl)butan-2-yl]azanium.

Molecular Properties

Compound Name[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-(4-piperidin-1-ylphenyl)butan-2-yl]azanium
PubChem CID91895810
Molecular FormulaC19H29FN3O+
Molecular Weight334.46 g/mol
Exact Mass334.23
IUPAC Name[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-(4-piperidin-1-ylphenyl)butan-2-yl]azanium
SMILESC[C@@H](c1ccc(N2CCCCC2)cc1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C19H28FN3O/c1-14(18(21)19(24)23-12-9-16(20)13-23)15-5-7-17(8-6-15)22-10-3-2-4-11-22/h5-8,14,16,18H,2-4,9-13,21H2,1H3/p+1/t14-,16-,18-/m0/s1
InChIKeyRQZIRLQGYHJWHU-ZVZYQTTQSA-O
XLogP1.96
TPSA51.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-(4-piperidin-1-ylphenyl)butan-2-yl]azanium?
The IUPAC name of [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-(4-piperidin-1-ylphenyl)butan-2-yl]azanium (CID 91895810) is [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-(4-piperidin-1-ylphenyl)butan-2-yl]azanium.
What is the SMILES notation for [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-(4-piperidin-1-ylphenyl)butan-2-yl]azanium?
The canonical SMILES for [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-(4-piperidin-1-ylphenyl)butan-2-yl]azanium is C[C@@H](c1ccc(N2CCCCC2)cc1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1.
What is the InChIKey of [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-(4-piperidin-1-ylphenyl)butan-2-yl]azanium?
The InChIKey is RQZIRLQGYHJWHU-ZVZYQTTQSA-O. The full InChI is InChI=1S/C19H28FN3O/c1-14(18(21)19(24)23-12-9-16(20)13-23)15-5-7-17(8-6-15)22-10-3-2-4-11-22/h5-8,14,16,18H,2-4,9-13,21H2,1H3/p+1/t14-,16-,18-/m0/s1.
What are the key properties of [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-(4-piperidin-1-ylphenyl)butan-2-yl]azanium?
[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-(4-piperidin-1-ylphenyl)butan-2-yl]azanium has a molecular weight of 334.46 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-(4-piperidin-1-ylphenyl)butan-2-yl]azanium is sourced from PubChem (CID 91895810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).