(2S)-1-[2-(2,4-dimethylpentan-3-ylamino)acetyl]pyrrolidine-2-carbonitrile

C14H25N3O — CID 11791652

IUPAC(2S)-1-[2-(2,4-dimethylpentan-3-ylamino)acetyl]pyrrolidine-2-carbonitrile
SMILESCC(C)C(NCC(=O)N1CCC[C@H]1C#N)C(C)C
InChIInChI=1S/C14H25N3O/c1-10(2)14(11(3)4)16-9-13(18)17-7-5-6-12(17)8-15/h10-12,14,16H,5-7,9H2,1-4H3/t12-/m0/s1
InChIKeyFPRAQNOREVWMON-LBPRGKRZSA-N
MW251.37 g/mol
LogP1.77
Rot. Bonds5

About (2S)-1-[2-(2,4-dimethylpentan-3-ylamino)acetyl]pyrrolidine-2-carbonitrile

(2S)-1-[2-(2,4-dimethylpentan-3-ylamino)acetyl]pyrrolidine-2-carbonitrile (PubChem CID 11791652) has the molecular formula C14H25N3O and a molecular weight of 251.37 g/mol. Its IUPAC name is (2S)-1-[2-(2,4-dimethylpentan-3-ylamino)acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[2-(2,4-dimethylpentan-3-ylamino)acetyl]pyrrolidine-2-carbonitrile
PubChem CID11791652
Molecular FormulaC14H25N3O
Molecular Weight251.37 g/mol
Exact Mass251.20
IUPAC Name(2S)-1-[2-(2,4-dimethylpentan-3-ylamino)acetyl]pyrrolidine-2-carbonitrile
SMILESCC(C)C(NCC(=O)N1CCC[C@H]1C#N)C(C)C
InChIInChI=1S/C14H25N3O/c1-10(2)14(11(3)4)16-9-13(18)17-7-5-6-12(17)8-15/h10-12,14,16H,5-7,9H2,1-4H3/t12-/m0/s1
InChIKeyFPRAQNOREVWMON-LBPRGKRZSA-N
XLogP1.77
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

FE-999011
CID 10130510
(2S,5S)-1-(N-cyclopentylglycyl)-5-methylpyrrolidine-2-carbonitrile
CID 10243173
(2S,5R)-1-(N-(tert-butyl)glycyl)-5-ethynylpyrrolidine-2-carbonitrile
CID 10376704
(2S)-1-[2-(tert-butylamino)acetyl]pyrrolidine-2-carbonitrile
CID 10932707
(2S)-1-[2-(cyclopentylamino)acetyl]pyrrolidine-2-carbonitrile
CID 11117606
(2S,4S)-1-((2S,3S)-2-amino-3-methylpentanoyl)-4-fluoropyrrolidine-2-carbonitrile
CID 9859384
(2S,4S)-1-[(2S,3R)-2-amino-3-methylpentanoyl]-4-fluoropyrrolidine-2-carbonitrile
CID 12069363
(2S,5S)-1-[(2S)-2-amino-4-methylpentanoyl]-5-methylpyrrolidine-2-carbonitrile
CID 10242702
1-(2-Cyclohexylamino-acetyl)-pyrrolidine-2-carbonitrile
CID 9795464
1-(2-Cycloheptylamino-acetyl)-pyrrolidine-2-carbonitrile
CID 9882325
1-[2-(3,3-Dimethyl-butylamino)-acetyl]-pyrrolidine-2-carbonitrile
CID 9903629
Ile-Pro-CN
CID 10176680

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(2,4-dimethylpentan-3-ylamino)acetyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[2-(2,4-dimethylpentan-3-ylamino)acetyl]pyrrolidine-2-carbonitrile (CID 11791652) is (2S)-1-[2-(2,4-dimethylpentan-3-ylamino)acetyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[2-(2,4-dimethylpentan-3-ylamino)acetyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[2-(2,4-dimethylpentan-3-ylamino)acetyl]pyrrolidine-2-carbonitrile is CC(C)C(NCC(=O)N1CCC[C@H]1C#N)C(C)C.
What is the InChIKey of (2S)-1-[2-(2,4-dimethylpentan-3-ylamino)acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is FPRAQNOREVWMON-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H25N3O/c1-10(2)14(11(3)4)16-9-13(18)17-7-5-6-12(17)8-15/h10-12,14,16H,5-7,9H2,1-4H3/t12-/m0/s1.
What are the key properties of (2S)-1-[2-(2,4-dimethylpentan-3-ylamino)acetyl]pyrrolidine-2-carbonitrile?
(2S)-1-[2-(2,4-dimethylpentan-3-ylamino)acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 251.37 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(2,4-dimethylpentan-3-ylamino)acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 11791652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).