(5S)-4-[(2S)-2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-4-azaspiro[2.4]heptane-5-carbonitrile

C19H27N3O2 — CID 163846804

IUPAC(5S)-4-[(2S)-2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-4-azaspiro[2.4]heptane-5-carbonitrile
SMILESN#C[C@@H]1CCC2(CC2)N1C(=O)[C@@H](N)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C19H27N3O2/c20-10-14-1-2-18(3-4-18)22(14)16(23)15(21)17-6-12-5-13(7-17)9-19(24,8-12)11-17/h12-15,24H,1-9,11,21H2/t12?,13?,14-,15+,17?,19?/m0/s1
InChIKeyOQXBZRHLDMAMHK-JBWXQBIKSA-N
MW329.44 g/mol
LogP1.69
Rot. Bonds2

About (5S)-4-[(2S)-2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-4-azaspiro[2.4]heptane-5-carbonitrile

(5S)-4-[(2S)-2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-4-azaspiro[2.4]heptane-5-carbonitrile (PubChem CID 163846804) has the molecular formula C19H27N3O2 and a molecular weight of 329.44 g/mol. Its IUPAC name is (5S)-4-[(2S)-2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-4-azaspiro[2.4]heptane-5-carbonitrile.

Molecular Properties

Compound Name(5S)-4-[(2S)-2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-4-azaspiro[2.4]heptane-5-carbonitrile
PubChem CID163846804
Molecular FormulaC19H27N3O2
Molecular Weight329.44 g/mol
Exact Mass329.21
IUPAC Name(5S)-4-[(2S)-2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-4-azaspiro[2.4]heptane-5-carbonitrile
SMILESN#C[C@@H]1CCC2(CC2)N1C(=O)[C@@H](N)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C19H27N3O2/c20-10-14-1-2-18(3-4-18)22(14)16(23)15(21)17-6-12-5-13(7-17)9-19(24,8-12)11-17/h12-15,24H,1-9,11,21H2/t12?,13?,14-,15+,17?,19?/m0/s1
InChIKeyOQXBZRHLDMAMHK-JBWXQBIKSA-N
XLogP1.69
TPSA90.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,5S)-2-[2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 90287705
(1R,3S,5R)-2-[2-amino-2-[(5S)-3-hydroxy-1-adamantyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 134694638
(1S,3S,5S)-2-[(2S)-2-amino-2-[(5S,7R)-3-hydroxy-1-adamantyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;dihydrate;hydrochloride
CID 56953550
(1S,3S,5S)-2-[(2S)-2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-6,6-dideuterio-2-azabicyclo[3.1.0]hexane-3-(15N)carbonitrile
CID 119057257
(1S,3S,5S)-2-[(2S)-2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-1,4,4,5-tetradeuterio-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 46213317
(1S,3S,5S)-2-[(2R)-2-amino-2-[(5S,7R)-3-hydroxy-1-adamantyl]acetyl]-6,6-difluoro-2-azabicyclo[3.2.0]heptane-3-carbonitrile
CID 24766013
(1S,3S,5S)-2-[(2S)-2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile acetate
CID 131744328
(1S,3S,5S)-2-[(2S)-2-amino-2-[(5S,7R)-3-hydroxy-1-adamantyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;(2R,3R)-2,3-dihydroxybutanedioic acid
CID 91758768
(2S)-2-amino-2-(3-hydroxy-1-adamantyl)-1-pyrrolidin-1-ylethanone
CID 11173505
[(1S)-2-(2-cyanopiperidin-1-yl)-1-[(5S,7R)-3-hydroxy-1-adamantyl]-2-oxoethyl]carbamic acid
CID 174233259
(2S,5S)-1-[(2S)-2-(3-hydroxy-1-adamantyl)propanoyl]-5-methylpyrrolidine-2-carbonitrile
CID 163417828
2-amino-2-(3-hydroxy-1-adamantyl)-1-(2-thia-4-azabicyclo[3.1.0]hexan-4-yl)ethanone
CID 23596419

Frequently Asked Questions

What is the IUPAC name of (5S)-4-[(2S)-2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-4-azaspiro[2.4]heptane-5-carbonitrile?
The IUPAC name of (5S)-4-[(2S)-2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-4-azaspiro[2.4]heptane-5-carbonitrile (CID 163846804) is (5S)-4-[(2S)-2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-4-azaspiro[2.4]heptane-5-carbonitrile.
What is the SMILES notation for (5S)-4-[(2S)-2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-4-azaspiro[2.4]heptane-5-carbonitrile?
The canonical SMILES for (5S)-4-[(2S)-2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-4-azaspiro[2.4]heptane-5-carbonitrile is N#C[C@@H]1CCC2(CC2)N1C(=O)[C@@H](N)C12CC3CC(CC(O)(C3)C1)C2.
What is the InChIKey of (5S)-4-[(2S)-2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-4-azaspiro[2.4]heptane-5-carbonitrile?
The InChIKey is OQXBZRHLDMAMHK-JBWXQBIKSA-N. The full InChI is InChI=1S/C19H27N3O2/c20-10-14-1-2-18(3-4-18)22(14)16(23)15(21)17-6-12-5-13(7-17)9-19(24,8-12)11-17/h12-15,24H,1-9,11,21H2/t12?,13?,14-,15+,17?,19?/m0/s1.
What are the key properties of (5S)-4-[(2S)-2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-4-azaspiro[2.4]heptane-5-carbonitrile?
(5S)-4-[(2S)-2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-4-azaspiro[2.4]heptane-5-carbonitrile has a molecular weight of 329.44 g/mol, XLogP of 1.69, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-[(2S)-2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-4-azaspiro[2.4]heptane-5-carbonitrile is sourced from PubChem (CID 163846804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).