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

C17H24FN3O — CID 44560184

IUPAC(2S,4S)-1-[2-(1-adamantylamino)acetyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1C[C@H](F)CN1C(=O)CNC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H24FN3O/c18-14-4-15(8-19)21(10-14)16(22)9-20-17-5-11-1-12(6-17)3-13(2-11)7-17/h11-15,20H,1-7,9-10H2/t11?,12?,13?,14-,15-,17?/m0/s1
InChIKeyPYBULQIMVIUMGL-MGZIPMFSSA-N
MW305.40 g/mol
LogP2.01
Rot. Bonds3

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

(2S,4S)-1-[2-(1-adamantylamino)acetyl]-4-fluoropyrrolidine-2-carbonitrile (PubChem CID 44560184) has the molecular formula C17H24FN3O and a molecular weight of 305.40 g/mol. Its IUPAC name is (2S,4S)-1-[2-(1-adamantylamino)acetyl]-4-fluoropyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,4S)-1-[2-(1-adamantylamino)acetyl]-4-fluoropyrrolidine-2-carbonitrile
PubChem CID44560184
Molecular FormulaC17H24FN3O
Molecular Weight305.40 g/mol
Exact Mass305.19
IUPAC Name(2S,4S)-1-[2-(1-adamantylamino)acetyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1C[C@H](F)CN1C(=O)CNC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H24FN3O/c18-14-4-15(8-19)21(10-14)16(22)9-20-17-5-11-1-12(6-17)3-13(2-11)7-17/h11-15,20H,1-7,9-10H2/t11?,12?,13?,14-,15-,17?/m0/s1
InChIKeyPYBULQIMVIUMGL-MGZIPMFSSA-N
XLogP2.01
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 52.01
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-(1-adamantylamino)acetyl]-4-fluoropyrrolidine-2-carbonitrile?
The IUPAC name of (2S,4S)-1-[2-(1-adamantylamino)acetyl]-4-fluoropyrrolidine-2-carbonitrile (CID 44560184) is (2S,4S)-1-[2-(1-adamantylamino)acetyl]-4-fluoropyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,4S)-1-[2-(1-adamantylamino)acetyl]-4-fluoropyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,4S)-1-[2-(1-adamantylamino)acetyl]-4-fluoropyrrolidine-2-carbonitrile is N#C[C@@H]1C[C@H](F)CN1C(=O)CNC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (2S,4S)-1-[2-(1-adamantylamino)acetyl]-4-fluoropyrrolidine-2-carbonitrile?
The InChIKey is PYBULQIMVIUMGL-MGZIPMFSSA-N. The full InChI is InChI=1S/C17H24FN3O/c18-14-4-15(8-19)21(10-14)16(22)9-20-17-5-11-1-12(6-17)3-13(2-11)7-17/h11-15,20H,1-7,9-10H2/t11?,12?,13?,14-,15-,17?/m0/s1.
What are the key properties of (2S,4S)-1-[2-(1-adamantylamino)acetyl]-4-fluoropyrrolidine-2-carbonitrile?
(2S,4S)-1-[2-(1-adamantylamino)acetyl]-4-fluoropyrrolidine-2-carbonitrile has a molecular weight of 305.40 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[2-(1-adamantylamino)acetyl]-4-fluoropyrrolidine-2-carbonitrile is sourced from PubChem (CID 44560184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).