(2S,5R)-1-[(2S)-2-amino-2-cyclohexylacetyl]-5-ethynylpyrrolidine-2-carbonitrile

C15H21N3O — CID 10038196

IUPAC(2S,5R)-1-[(2S)-2-amino-2-cyclohexylacetyl]-5-ethynylpyrrolidine-2-carbonitrile
SMILESC#C[C@H]1CC[C@@H](C#N)N1C(=O)[C@@H](N)C1CCCCC1
InChIInChI=1S/C15H21N3O/c1-2-12-8-9-13(10-16)18(12)15(19)14(17)11-6-4-3-5-7-11/h1,11-14H,3-9,17H2/t12-,13-,14-/m0/s1
InChIKeyFRGISDJQXAKTDV-IHRRRGAJSA-N
MW259.35 g/mol
LogP1.41
Rot. Bonds2

About (2S,5R)-1-[(2S)-2-amino-2-cyclohexylacetyl]-5-ethynylpyrrolidine-2-carbonitrile

(2S,5R)-1-[(2S)-2-amino-2-cyclohexylacetyl]-5-ethynylpyrrolidine-2-carbonitrile (PubChem CID 10038196) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is (2S,5R)-1-[(2S)-2-amino-2-cyclohexylacetyl]-5-ethynylpyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,5R)-1-[(2S)-2-amino-2-cyclohexylacetyl]-5-ethynylpyrrolidine-2-carbonitrile
PubChem CID10038196
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name(2S,5R)-1-[(2S)-2-amino-2-cyclohexylacetyl]-5-ethynylpyrrolidine-2-carbonitrile
SMILESC#C[C@H]1CC[C@@H](C#N)N1C(=O)[C@@H](N)C1CCCCC1
InChIInChI=1S/C15H21N3O/c1-2-12-8-9-13(10-16)18(12)15(19)14(17)11-6-4-3-5-7-11/h1,11-14H,3-9,17H2/t12-,13-,14-/m0/s1
InChIKeyFRGISDJQXAKTDV-IHRRRGAJSA-N
XLogP1.41
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-1-[(2S)-2-amino-2-cyclohexylacetyl]-5-ethynylpyrrolidine-2-carbonitrile?
The IUPAC name of (2S,5R)-1-[(2S)-2-amino-2-cyclohexylacetyl]-5-ethynylpyrrolidine-2-carbonitrile (CID 10038196) is (2S,5R)-1-[(2S)-2-amino-2-cyclohexylacetyl]-5-ethynylpyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,5R)-1-[(2S)-2-amino-2-cyclohexylacetyl]-5-ethynylpyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,5R)-1-[(2S)-2-amino-2-cyclohexylacetyl]-5-ethynylpyrrolidine-2-carbonitrile is C#C[C@H]1CC[C@@H](C#N)N1C(=O)[C@@H](N)C1CCCCC1.
What is the InChIKey of (2S,5R)-1-[(2S)-2-amino-2-cyclohexylacetyl]-5-ethynylpyrrolidine-2-carbonitrile?
The InChIKey is FRGISDJQXAKTDV-IHRRRGAJSA-N. The full InChI is InChI=1S/C15H21N3O/c1-2-12-8-9-13(10-16)18(12)15(19)14(17)11-6-4-3-5-7-11/h1,11-14H,3-9,17H2/t12-,13-,14-/m0/s1.
What are the key properties of (2S,5R)-1-[(2S)-2-amino-2-cyclohexylacetyl]-5-ethynylpyrrolidine-2-carbonitrile?
(2S,5R)-1-[(2S)-2-amino-2-cyclohexylacetyl]-5-ethynylpyrrolidine-2-carbonitrile has a molecular weight of 259.35 g/mol, XLogP of 1.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-1-[(2S)-2-amino-2-cyclohexylacetyl]-5-ethynylpyrrolidine-2-carbonitrile is sourced from PubChem (CID 10038196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).