(2S,4S)-4-fluoro-1-[2-[[(1R,5R)-3,5,8,8-tetramethyl-3-azabicyclo[3.2.1]octan-1-yl]amino]acetyl]pyrrolidine-2-carbonitrile

C18H29FN4O — CID 46852738

IUPAC(2S,4S)-4-fluoro-1-[2-[[(1R,5R)-3,5,8,8-tetramethyl-3-azabicyclo[3.2.1]octan-1-yl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESCN1C[C@]2(C)CC[C@](NCC(=O)N3C[C@@H](F)C[C@H]3C#N)(C1)C2(C)C
InChIInChI=1S/C18H29FN4O/c1-16(2)17(3)5-6-18(16,12-22(4)11-17)21-9-15(24)23-10-13(19)7-14(23)8-20/h13-14,21H,5-7,9-12H2,1-4H3/t13-,14-,17-,18-/m0/s1
InChIKeyLTKVAMYCKDXTAY-USJZOSNVSA-N
MW336.46 g/mol
LogP1.55
Rot. Bonds3

About (2S,4S)-4-fluoro-1-[2-[[(1R,5R)-3,5,8,8-tetramethyl-3-azabicyclo[3.2.1]octan-1-yl]amino]acetyl]pyrrolidine-2-carbonitrile

(2S,4S)-4-fluoro-1-[2-[[(1R,5R)-3,5,8,8-tetramethyl-3-azabicyclo[3.2.1]octan-1-yl]amino]acetyl]pyrrolidine-2-carbonitrile (PubChem CID 46852738) has the molecular formula C18H29FN4O and a molecular weight of 336.46 g/mol. Its IUPAC name is (2S,4S)-4-fluoro-1-[2-[[(1R,5R)-3,5,8,8-tetramethyl-3-azabicyclo[3.2.1]octan-1-yl]amino]acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,4S)-4-fluoro-1-[2-[[(1R,5R)-3,5,8,8-tetramethyl-3-azabicyclo[3.2.1]octan-1-yl]amino]acetyl]pyrrolidine-2-carbonitrile
PubChem CID46852738
Molecular FormulaC18H29FN4O
Molecular Weight336.46 g/mol
Exact Mass336.23
IUPAC Name(2S,4S)-4-fluoro-1-[2-[[(1R,5R)-3,5,8,8-tetramethyl-3-azabicyclo[3.2.1]octan-1-yl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESCN1C[C@]2(C)CC[C@](NCC(=O)N3C[C@@H](F)C[C@H]3C#N)(C1)C2(C)C
InChIInChI=1S/C18H29FN4O/c1-16(2)17(3)5-6-18(16,12-22(4)11-17)21-9-15(24)23-10-13(19)7-14(23)8-20/h13-14,21H,5-7,9-12H2,1-4H3/t13-,14-,17-,18-/m0/s1
InChIKeyLTKVAMYCKDXTAY-USJZOSNVSA-N
XLogP1.55
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,4S)-4-fluoro-1-[2-[[(1R,5R)-3,5,8,8-tetramethyl-3-azabicyclo[3.2.1]octan-1-yl]amino]acetyl]pyrrolidine-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-fluoro-1-[2-[[(1R,5R)-3,5,8,8-tetramethyl-3-azabicyclo[3.2.1]octan-1-yl]amino]acetyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S,4S)-4-fluoro-1-[2-[[(1R,5R)-3,5,8,8-tetramethyl-3-azabicyclo[3.2.1]octan-1-yl]amino]acetyl]pyrrolidine-2-carbonitrile (CID 46852738) is (2S,4S)-4-fluoro-1-[2-[[(1R,5R)-3,5,8,8-tetramethyl-3-azabicyclo[3.2.1]octan-1-yl]amino]acetyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,4S)-4-fluoro-1-[2-[[(1R,5R)-3,5,8,8-tetramethyl-3-azabicyclo[3.2.1]octan-1-yl]amino]acetyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,4S)-4-fluoro-1-[2-[[(1R,5R)-3,5,8,8-tetramethyl-3-azabicyclo[3.2.1]octan-1-yl]amino]acetyl]pyrrolidine-2-carbonitrile is CN1C[C@]2(C)CC[C@](NCC(=O)N3C[C@@H](F)C[C@H]3C#N)(C1)C2(C)C.
What is the InChIKey of (2S,4S)-4-fluoro-1-[2-[[(1R,5R)-3,5,8,8-tetramethyl-3-azabicyclo[3.2.1]octan-1-yl]amino]acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is LTKVAMYCKDXTAY-USJZOSNVSA-N. The full InChI is InChI=1S/C18H29FN4O/c1-16(2)17(3)5-6-18(16,12-22(4)11-17)21-9-15(24)23-10-13(19)7-14(23)8-20/h13-14,21H,5-7,9-12H2,1-4H3/t13-,14-,17-,18-/m0/s1.
What are the key properties of (2S,4S)-4-fluoro-1-[2-[[(1R,5R)-3,5,8,8-tetramethyl-3-azabicyclo[3.2.1]octan-1-yl]amino]acetyl]pyrrolidine-2-carbonitrile?
(2S,4S)-4-fluoro-1-[2-[[(1R,5R)-3,5,8,8-tetramethyl-3-azabicyclo[3.2.1]octan-1-yl]amino]acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 336.46 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-fluoro-1-[2-[[(1R,5R)-3,5,8,8-tetramethyl-3-azabicyclo[3.2.1]octan-1-yl]amino]acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 46852738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).