1-(4-fluorophenyl)-2-[(2S)-1-[(1S)-1-(1-methyltetrazol-5-yl)ethyl]pyrrolidin-2-yl]ethanone

C16H20FN5O — CID 124829655

IUPAC1-(4-fluorophenyl)-2-[(2S)-1-[(1S)-1-(1-methyltetrazol-5-yl)ethyl]pyrrolidin-2-yl]ethanone
SMILESC[C@@H](c1nnnn1C)N1CCC[C@H]1CC(=O)c1ccc(F)cc1
InChIInChI=1S/C16H20FN5O/c1-11(16-18-19-20-21(16)2)22-9-3-4-14(22)10-15(23)12-5-7-13(17)8-6-12/h5-8,11,14H,3-4,9-10H2,1-2H3/t11-,14-/m0/s1
InChIKeyDOGBJPYVAJUFRW-FZMZJTMJSA-N
MW317.37 g/mol
LogP2.15
Rot. Bonds5

About 1-(4-fluorophenyl)-2-[(2S)-1-[(1S)-1-(1-methyltetrazol-5-yl)ethyl]pyrrolidin-2-yl]ethanone

1-(4-fluorophenyl)-2-[(2S)-1-[(1S)-1-(1-methyltetrazol-5-yl)ethyl]pyrrolidin-2-yl]ethanone (PubChem CID 124829655) has the molecular formula C16H20FN5O and a molecular weight of 317.37 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-[(2S)-1-[(1S)-1-(1-methyltetrazol-5-yl)ethyl]pyrrolidin-2-yl]ethanone.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2-[(2S)-1-[(1S)-1-(1-methyltetrazol-5-yl)ethyl]pyrrolidin-2-yl]ethanone
PubChem CID124829655
Molecular FormulaC16H20FN5O
Molecular Weight317.37 g/mol
Exact Mass317.17
IUPAC Name1-(4-fluorophenyl)-2-[(2S)-1-[(1S)-1-(1-methyltetrazol-5-yl)ethyl]pyrrolidin-2-yl]ethanone
SMILESC[C@@H](c1nnnn1C)N1CCC[C@H]1CC(=O)c1ccc(F)cc1
InChIInChI=1S/C16H20FN5O/c1-11(16-18-19-20-21(16)2)22-9-3-4-14(22)10-15(23)12-5-7-13(17)8-6-12/h5-8,11,14H,3-4,9-10H2,1-2H3/t11-,14-/m0/s1
InChIKeyDOGBJPYVAJUFRW-FZMZJTMJSA-N
XLogP2.15
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-2-[(2S)-1-[(1S)-1-(1-methyltetrazol-5-yl)ethyl]pyrrolidin-2-yl]ethanone?
The IUPAC name of 1-(4-fluorophenyl)-2-[(2S)-1-[(1S)-1-(1-methyltetrazol-5-yl)ethyl]pyrrolidin-2-yl]ethanone (CID 124829655) is 1-(4-fluorophenyl)-2-[(2S)-1-[(1S)-1-(1-methyltetrazol-5-yl)ethyl]pyrrolidin-2-yl]ethanone.
What is the SMILES notation for 1-(4-fluorophenyl)-2-[(2S)-1-[(1S)-1-(1-methyltetrazol-5-yl)ethyl]pyrrolidin-2-yl]ethanone?
The canonical SMILES for 1-(4-fluorophenyl)-2-[(2S)-1-[(1S)-1-(1-methyltetrazol-5-yl)ethyl]pyrrolidin-2-yl]ethanone is C[C@@H](c1nnnn1C)N1CCC[C@H]1CC(=O)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-2-[(2S)-1-[(1S)-1-(1-methyltetrazol-5-yl)ethyl]pyrrolidin-2-yl]ethanone?
The InChIKey is DOGBJPYVAJUFRW-FZMZJTMJSA-N. The full InChI is InChI=1S/C16H20FN5O/c1-11(16-18-19-20-21(16)2)22-9-3-4-14(22)10-15(23)12-5-7-13(17)8-6-12/h5-8,11,14H,3-4,9-10H2,1-2H3/t11-,14-/m0/s1.
What are the key properties of 1-(4-fluorophenyl)-2-[(2S)-1-[(1S)-1-(1-methyltetrazol-5-yl)ethyl]pyrrolidin-2-yl]ethanone?
1-(4-fluorophenyl)-2-[(2S)-1-[(1S)-1-(1-methyltetrazol-5-yl)ethyl]pyrrolidin-2-yl]ethanone has a molecular weight of 317.37 g/mol, XLogP of 2.15, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2-[(2S)-1-[(1S)-1-(1-methyltetrazol-5-yl)ethyl]pyrrolidin-2-yl]ethanone is sourced from PubChem (CID 124829655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).