(2S,4R)-1-[2-amino-2-(3-aminooxy-1-adamantyl)acetyl]-4-methylpyrrolidine-2-carbonitrile

C18H28N4O2 — CID 90243520

IUPAC(2S,4R)-1-[2-amino-2-(3-aminooxy-1-adamantyl)acetyl]-4-methylpyrrolidine-2-carbonitrile
SMILESC[C@@H]1C[C@@H](C#N)N(C(=O)C(N)C23CC4CC(CC(ON)(C4)C2)C3)C1
InChIInChI=1S/C18H28N4O2/c1-11-2-14(8-19)22(9-11)16(23)15(20)17-4-12-3-13(5-17)7-18(6-12,10-17)24-21/h11-15H,2-7,9-10,20-21H2,1H3/t11-,12?,13?,14+,15?,17?,18?/m1/s1
InChIKeyPSFMGGSVQAYEST-BVSUHDKVSA-N
MW332.45 g/mol
LogP1.30
Rot. Bonds3

About (2S,4R)-1-[2-amino-2-(3-aminooxy-1-adamantyl)acetyl]-4-methylpyrrolidine-2-carbonitrile

(2S,4R)-1-[2-amino-2-(3-aminooxy-1-adamantyl)acetyl]-4-methylpyrrolidine-2-carbonitrile (PubChem CID 90243520) has the molecular formula C18H28N4O2 and a molecular weight of 332.45 g/mol. Its IUPAC name is (2S,4R)-1-[2-amino-2-(3-aminooxy-1-adamantyl)acetyl]-4-methylpyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,4R)-1-[2-amino-2-(3-aminooxy-1-adamantyl)acetyl]-4-methylpyrrolidine-2-carbonitrile
PubChem CID90243520
Molecular FormulaC18H28N4O2
Molecular Weight332.45 g/mol
Exact Mass332.22
IUPAC Name(2S,4R)-1-[2-amino-2-(3-aminooxy-1-adamantyl)acetyl]-4-methylpyrrolidine-2-carbonitrile
SMILESC[C@@H]1C[C@@H](C#N)N(C(=O)C(N)C23CC4CC(CC(ON)(C4)C2)C3)C1
InChIInChI=1S/C18H28N4O2/c1-11-2-14(8-19)22(9-11)16(23)15(20)17-4-12-3-13(5-17)7-18(6-12,10-17)24-21/h11-15H,2-7,9-10,20-21H2,1H3/t11-,12?,13?,14+,15?,17?,18?/m1/s1
InChIKeyPSFMGGSVQAYEST-BVSUHDKVSA-N
XLogP1.30
TPSA105.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S,4R)-1-[2-amino-2-(3-methoxy-1-adamantyl)acetyl]-4-methylpyrrolidine-2-carbonitrile
CID 118030690
(2S,4S)-1-[(2S)-2-amino-2-(1-bicyclo[2.2.1]heptanyl)acetyl]-4-methylpiperidine-2-carbonitrile
CID 121336015
[3-[(1S)-1-amino-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl] (2R)-2-amino-4-methylsulfanylbutanoate
CID 76684751
[3-[1-amino-2-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]-1-adamantyl] 2-amino-4-methylsulfanylbutanoate
CID 123247658
[3-[(1S)-1-amino-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl] (2R)-2,4-diamino-4-oxobutanoate
CID 76684654
[(7S)-3-[(1S)-1-amino-2-[(3S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl] (2S)-2,4-diamino-4-oxobutanoate
CID 174716369
(3S)-2-[(2S)-2-amino-2-(3-hydroxy-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)acetyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 139418247
[(7S)-3-[(1S)-1-amino-2-[(3S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl] 2-(methylamino)-3-sulfanylpropanoate
CID 174716330
[3-[(1S)-1-amino-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl] 2-methyl-2-pyrrolidin-1-ylpropanoate
CID 76684992
[3-[1-amino-2-(3-cyano-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]-1-adamantyl] 2-(methylamino)-2-[1-(methylamino)cyclopropyl]acetate
CID 123936414
[(7S)-3-[(1S)-1-amino-2-[(3S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl] (2S)-4-amino-2-(methylamino)-4-oxobutanoate
CID 174716342
[3-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-1-adamantyl] 3-(4-hydroxyphenyl)propanoate
CID 144656668

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-amino-2-(3-aminooxy-1-adamantyl)acetyl]-4-methylpyrrolidine-2-carbonitrile?
The IUPAC name of (2S,4R)-1-[2-amino-2-(3-aminooxy-1-adamantyl)acetyl]-4-methylpyrrolidine-2-carbonitrile (CID 90243520) is (2S,4R)-1-[2-amino-2-(3-aminooxy-1-adamantyl)acetyl]-4-methylpyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,4R)-1-[2-amino-2-(3-aminooxy-1-adamantyl)acetyl]-4-methylpyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,4R)-1-[2-amino-2-(3-aminooxy-1-adamantyl)acetyl]-4-methylpyrrolidine-2-carbonitrile is C[C@@H]1C[C@@H](C#N)N(C(=O)C(N)C23CC4CC(CC(ON)(C4)C2)C3)C1.
What is the InChIKey of (2S,4R)-1-[2-amino-2-(3-aminooxy-1-adamantyl)acetyl]-4-methylpyrrolidine-2-carbonitrile?
The InChIKey is PSFMGGSVQAYEST-BVSUHDKVSA-N. The full InChI is InChI=1S/C18H28N4O2/c1-11-2-14(8-19)22(9-11)16(23)15(20)17-4-12-3-13(5-17)7-18(6-12,10-17)24-21/h11-15H,2-7,9-10,20-21H2,1H3/t11-,12?,13?,14+,15?,17?,18?/m1/s1.
What are the key properties of (2S,4R)-1-[2-amino-2-(3-aminooxy-1-adamantyl)acetyl]-4-methylpyrrolidine-2-carbonitrile?
(2S,4R)-1-[2-amino-2-(3-aminooxy-1-adamantyl)acetyl]-4-methylpyrrolidine-2-carbonitrile has a molecular weight of 332.45 g/mol, XLogP of 1.30, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-amino-2-(3-aminooxy-1-adamantyl)acetyl]-4-methylpyrrolidine-2-carbonitrile is sourced from PubChem (CID 90243520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).