(2S,4S)-1-[2-[(2S)-2-aminocyclohexyl]acetyl]-4-fluoropyrrolidine-2-carbonitrile

C13H20FN3O — CID 69353017

IUPAC(2S,4S)-1-[2-[(2S)-2-aminocyclohexyl]acetyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1C[C@H](F)CN1C(=O)CC1CCCC[C@@H]1N
InChIInChI=1S/C13H20FN3O/c14-10-6-11(7-15)17(8-10)13(18)5-9-3-1-2-4-12(9)16/h9-12H,1-6,8,16H2/t9?,10-,11-,12-/m0/s1
InChIKeySDCYEZUTBBTIRX-LLTYBXMGSA-N
MW253.32 g/mol
LogP1.36
Rot. Bonds2

About (2S,4S)-1-[2-[(2S)-2-aminocyclohexyl]acetyl]-4-fluoropyrrolidine-2-carbonitrile

(2S,4S)-1-[2-[(2S)-2-aminocyclohexyl]acetyl]-4-fluoropyrrolidine-2-carbonitrile (PubChem CID 69353017) has the molecular formula C13H20FN3O and a molecular weight of 253.32 g/mol. Its IUPAC name is (2S,4S)-1-[2-[(2S)-2-aminocyclohexyl]acetyl]-4-fluoropyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,4S)-1-[2-[(2S)-2-aminocyclohexyl]acetyl]-4-fluoropyrrolidine-2-carbonitrile
PubChem CID69353017
Molecular FormulaC13H20FN3O
Molecular Weight253.32 g/mol
Exact Mass253.16
IUPAC Name(2S,4S)-1-[2-[(2S)-2-aminocyclohexyl]acetyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1C[C@H](F)CN1C(=O)CC1CCCC[C@@H]1N
InChIInChI=1S/C13H20FN3O/c14-10-6-11(7-15)17(8-10)13(18)5-9-3-1-2-4-12(9)16/h9-12H,1-6,8,16H2/t9?,10-,11-,12-/m0/s1
InChIKeySDCYEZUTBBTIRX-LLTYBXMGSA-N
XLogP1.36
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[2-[(2S)-2-aminocyclohexyl]acetyl]-4-fluoropyrrolidine-2-carbonitrile?
The IUPAC name of (2S,4S)-1-[2-[(2S)-2-aminocyclohexyl]acetyl]-4-fluoropyrrolidine-2-carbonitrile (CID 69353017) is (2S,4S)-1-[2-[(2S)-2-aminocyclohexyl]acetyl]-4-fluoropyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,4S)-1-[2-[(2S)-2-aminocyclohexyl]acetyl]-4-fluoropyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,4S)-1-[2-[(2S)-2-aminocyclohexyl]acetyl]-4-fluoropyrrolidine-2-carbonitrile is N#C[C@@H]1C[C@H](F)CN1C(=O)CC1CCCC[C@@H]1N.
What is the InChIKey of (2S,4S)-1-[2-[(2S)-2-aminocyclohexyl]acetyl]-4-fluoropyrrolidine-2-carbonitrile?
The InChIKey is SDCYEZUTBBTIRX-LLTYBXMGSA-N. The full InChI is InChI=1S/C13H20FN3O/c14-10-6-11(7-15)17(8-10)13(18)5-9-3-1-2-4-12(9)16/h9-12H,1-6,8,16H2/t9?,10-,11-,12-/m0/s1.
What are the key properties of (2S,4S)-1-[2-[(2S)-2-aminocyclohexyl]acetyl]-4-fluoropyrrolidine-2-carbonitrile?
(2S,4S)-1-[2-[(2S)-2-aminocyclohexyl]acetyl]-4-fluoropyrrolidine-2-carbonitrile has a molecular weight of 253.32 g/mol, XLogP of 1.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[2-[(2S)-2-aminocyclohexyl]acetyl]-4-fluoropyrrolidine-2-carbonitrile is sourced from PubChem (CID 69353017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).