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

C19H29N3O2 — CID 118030690

IUPAC(2S,4R)-1-[2-amino-2-(3-methoxy-1-adamantyl)acetyl]-4-methylpyrrolidine-2-carbonitrile
SMILESCOC12CC3CC(C1)CC(C(N)C(=O)N1C[C@H](C)C[C@H]1C#N)(C3)C2
InChIInChI=1S/C19H29N3O2/c1-12-3-15(9-20)22(10-12)17(23)16(21)18-5-13-4-14(6-18)8-19(7-13,11-18)24-2/h12-16H,3-8,10-11,21H2,1-2H3/t12-,13?,14?,15+,16?,18?,19?/m1/s1
InChIKeyOFKWQJUEUSMAKR-YLVXAPSFSA-N
MW331.46 g/mol
LogP2.06
Rot. Bonds3

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

(2S,4R)-1-[2-amino-2-(3-methoxy-1-adamantyl)acetyl]-4-methylpyrrolidine-2-carbonitrile (PubChem CID 118030690) has the molecular formula C19H29N3O2 and a molecular weight of 331.46 g/mol. Its IUPAC name is (2S,4R)-1-[2-amino-2-(3-methoxy-1-adamantyl)acetyl]-4-methylpyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,4R)-1-[2-amino-2-(3-methoxy-1-adamantyl)acetyl]-4-methylpyrrolidine-2-carbonitrile
PubChem CID118030690
Molecular FormulaC19H29N3O2
Molecular Weight331.46 g/mol
Exact Mass331.23
IUPAC Name(2S,4R)-1-[2-amino-2-(3-methoxy-1-adamantyl)acetyl]-4-methylpyrrolidine-2-carbonitrile
SMILESCOC12CC3CC(C1)CC(C(N)C(=O)N1C[C@H](C)C[C@H]1C#N)(C3)C2
InChIInChI=1S/C19H29N3O2/c1-12-3-15(9-20)22(10-12)17(23)16(21)18-5-13-4-14(6-18)8-19(7-13,11-18)24-2/h12-16H,3-8,10-11,21H2,1-2H3/t12-,13?,14?,15+,16?,18?,19?/m1/s1
InChIKeyOFKWQJUEUSMAKR-YLVXAPSFSA-N
XLogP2.06
TPSA79.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4R)-1-[2-amino-2-(3-aminooxy-1-adamantyl)acetyl]-4-methylpyrrolidine-2-carbonitrile
CID 90243520
(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
[(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
[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
(2R,3R,5S,6R)-6-[[(5S,7R)-3-[(1S)-1-amino-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 169446274
(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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-amino-2-(3-methoxy-1-adamantyl)acetyl]-4-methylpyrrolidine-2-carbonitrile?
The IUPAC name of (2S,4R)-1-[2-amino-2-(3-methoxy-1-adamantyl)acetyl]-4-methylpyrrolidine-2-carbonitrile (CID 118030690) is (2S,4R)-1-[2-amino-2-(3-methoxy-1-adamantyl)acetyl]-4-methylpyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,4R)-1-[2-amino-2-(3-methoxy-1-adamantyl)acetyl]-4-methylpyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,4R)-1-[2-amino-2-(3-methoxy-1-adamantyl)acetyl]-4-methylpyrrolidine-2-carbonitrile is COC12CC3CC(C1)CC(C(N)C(=O)N1C[C@H](C)C[C@H]1C#N)(C3)C2.
What is the InChIKey of (2S,4R)-1-[2-amino-2-(3-methoxy-1-adamantyl)acetyl]-4-methylpyrrolidine-2-carbonitrile?
The InChIKey is OFKWQJUEUSMAKR-YLVXAPSFSA-N. The full InChI is InChI=1S/C19H29N3O2/c1-12-3-15(9-20)22(10-12)17(23)16(21)18-5-13-4-14(6-18)8-19(7-13,11-18)24-2/h12-16H,3-8,10-11,21H2,1-2H3/t12-,13?,14?,15+,16?,18?,19?/m1/s1.
What are the key properties of (2S,4R)-1-[2-amino-2-(3-methoxy-1-adamantyl)acetyl]-4-methylpyrrolidine-2-carbonitrile?
(2S,4R)-1-[2-amino-2-(3-methoxy-1-adamantyl)acetyl]-4-methylpyrrolidine-2-carbonitrile has a molecular weight of 331.46 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-amino-2-(3-methoxy-1-adamantyl)acetyl]-4-methylpyrrolidine-2-carbonitrile is sourced from PubChem (CID 118030690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).