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

C17H24FN3O — CID 44560185

IUPAC(2S,4S)-1-[2-(2-adamantylamino)acetyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1C[C@H](F)CN1C(=O)CNC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C17H24FN3O/c18-14-6-15(7-19)21(9-14)16(22)8-20-17-12-2-10-1-11(4-12)5-13(17)3-10/h10-15,17,20H,1-6,8-9H2/t10?,11?,12?,13?,14-,15-,17?/m0/s1
InChIKeyOTMNCRBKPPTVMH-ZCTFTRCFSA-N
MW305.40 g/mol
LogP1.86
Rot. Bonds3

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

(2S,4S)-1-[2-(2-adamantylamino)acetyl]-4-fluoropyrrolidine-2-carbonitrile (PubChem CID 44560185) has the molecular formula C17H24FN3O and a molecular weight of 305.40 g/mol. Its IUPAC name is (2S,4S)-1-[2-(2-adamantylamino)acetyl]-4-fluoropyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,4S)-1-[2-(2-adamantylamino)acetyl]-4-fluoropyrrolidine-2-carbonitrile
PubChem CID44560185
Molecular FormulaC17H24FN3O
Molecular Weight305.40 g/mol
Exact Mass305.19
IUPAC Name(2S,4S)-1-[2-(2-adamantylamino)acetyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1C[C@H](F)CN1C(=O)CNC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C17H24FN3O/c18-14-6-15(7-19)21(9-14)16(22)8-20-17-12-2-10-1-11(4-12)5-13(17)3-10/h10-15,17,20H,1-6,8-9H2/t10?,11?,12?,13?,14-,15-,17?/m0/s1
InChIKeyOTMNCRBKPPTVMH-ZCTFTRCFSA-N
XLogP1.86
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 ≤ 51.86
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-(2-adamantylamino)acetyl]-4-fluoropyrrolidine-2-carbonitrile?
The IUPAC name of (2S,4S)-1-[2-(2-adamantylamino)acetyl]-4-fluoropyrrolidine-2-carbonitrile (CID 44560185) is (2S,4S)-1-[2-(2-adamantylamino)acetyl]-4-fluoropyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,4S)-1-[2-(2-adamantylamino)acetyl]-4-fluoropyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,4S)-1-[2-(2-adamantylamino)acetyl]-4-fluoropyrrolidine-2-carbonitrile is N#C[C@@H]1C[C@H](F)CN1C(=O)CNC1C2CC3CC(C2)CC1C3.
What is the InChIKey of (2S,4S)-1-[2-(2-adamantylamino)acetyl]-4-fluoropyrrolidine-2-carbonitrile?
The InChIKey is OTMNCRBKPPTVMH-ZCTFTRCFSA-N. The full InChI is InChI=1S/C17H24FN3O/c18-14-6-15(7-19)21(9-14)16(22)8-20-17-12-2-10-1-11(4-12)5-13(17)3-10/h10-15,17,20H,1-6,8-9H2/t10?,11?,12?,13?,14-,15-,17?/m0/s1.
What are the key properties of (2S,4S)-1-[2-(2-adamantylamino)acetyl]-4-fluoropyrrolidine-2-carbonitrile?
(2S,4S)-1-[2-(2-adamantylamino)acetyl]-4-fluoropyrrolidine-2-carbonitrile has a molecular weight of 305.40 g/mol, XLogP of 1.86, 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-(2-adamantylamino)acetyl]-4-fluoropyrrolidine-2-carbonitrile is sourced from PubChem (CID 44560185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).