[(2R)-2-(1-amino-4-cyanobutyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate

C14H25N3O2 — CID 175605791

IUPAC[(2R)-2-(1-amino-4-cyanobutyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CCC[C@@H]1C(N)CCCC#N
InChIInChI=1S/C14H25N3O2/c1-14(2,3)13(18)19-17-10-6-8-12(17)11(16)7-4-5-9-15/h11-12H,4-8,10,16H2,1-3H3/t11?,12-/m1/s1
InChIKeyDWOKYNGGUDGRDU-PIJUOVFKSA-N
MW267.37 g/mol
LogP1.98
Rot. Bonds5

About [(2R)-2-(1-amino-4-cyanobutyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate

[(2R)-2-(1-amino-4-cyanobutyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate (PubChem CID 175605791) has the molecular formula C14H25N3O2 and a molecular weight of 267.37 g/mol. Its IUPAC name is [(2R)-2-(1-amino-4-cyanobutyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R)-2-(1-amino-4-cyanobutyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate
PubChem CID175605791
Molecular FormulaC14H25N3O2
Molecular Weight267.37 g/mol
Exact Mass267.19
IUPAC Name[(2R)-2-(1-amino-4-cyanobutyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CCC[C@@H]1C(N)CCCC#N
InChIInChI=1S/C14H25N3O2/c1-14(2,3)13(18)19-17-10-6-8-12(17)11(16)7-4-5-9-15/h11-12H,4-8,10,16H2,1-3H3/t11?,12-/m1/s1
InChIKeyDWOKYNGGUDGRDU-PIJUOVFKSA-N
XLogP1.98
TPSA79.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-(2-cyanoacetyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate
CID 174878117
(2-hydroxypyrrolidin-1-yl) 2,2-dimethylpropanoate
CID 130129550
[2-[amino(pyrimidin-2-yl)methyl]piperidin-1-yl] 2,2-dimethylpropanoate
CID 174481180
[2-(aminomethyl)azetidin-1-yl] 2,2-dimethylpropanoate
CID 168867812
[(2S)-2-(methylsulfonyloxymethyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate
CID 174811572
[(3S)-3-sulfanylpiperidin-1-yl] 2,2-dimethylpropanoate
CID 175267538
[2-(methylcarbamoyl)piperidin-1-yl] 2,2-dimethylpropanoate
CID 174530094
[(2R)-2-[3,4,5-tris(fluoromethyl)benzoyl]pyrrolidin-1-yl] 2,2-dimethylpropanoate
CID 174973133
2-[1-(4-cyanobutyl)piperidin-3-yl]-2-methylpropanoic acid
CID 83198148
ethyl 1-(3-cyanopropyl)piperidine-3-carboxylate
CID 15598963
tert-butyl (2R)-1-(2-cyanoethyl)pyrrolidine-2-carboxylate
CID 80709651
[(3S)-3-sulfanylpyrrolidin-1-yl] 2,2-dimethylpropanoate
CID 174754591

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(1-amino-4-cyanobutyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(2R)-2-(1-amino-4-cyanobutyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate (CID 175605791) is [(2R)-2-(1-amino-4-cyanobutyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R)-2-(1-amino-4-cyanobutyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2R)-2-(1-amino-4-cyanobutyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)ON1CCC[C@@H]1C(N)CCCC#N.
What is the InChIKey of [(2R)-2-(1-amino-4-cyanobutyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate?
The InChIKey is DWOKYNGGUDGRDU-PIJUOVFKSA-N. The full InChI is InChI=1S/C14H25N3O2/c1-14(2,3)13(18)19-17-10-6-8-12(17)11(16)7-4-5-9-15/h11-12H,4-8,10,16H2,1-3H3/t11?,12-/m1/s1.
What are the key properties of [(2R)-2-(1-amino-4-cyanobutyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate?
[(2R)-2-(1-amino-4-cyanobutyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate has a molecular weight of 267.37 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(1-amino-4-cyanobutyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 175605791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).