(2S,5S)-1-[(2S)-2-(3-hydroxy-1-adamantyl)propanoyl]-5-methylpyrrolidine-2-carbonitrile

C19H28N2O2 — CID 163417828

IUPAC(2S,5S)-1-[(2S)-2-(3-hydroxy-1-adamantyl)propanoyl]-5-methylpyrrolidine-2-carbonitrile
SMILESC[C@H](C(=O)N1[C@H](C#N)CC[C@@H]1C)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C19H28N2O2/c1-12-3-4-16(10-20)21(12)17(22)13(2)18-6-14-5-15(7-18)9-19(23,8-14)11-18/h12-16,23H,3-9,11H2,1-2H3/t12-,13+,14?,15?,16-,18?,19?/m0/s1
InChIKeyAFYBKLODTIQGFL-LKULVHMKSA-N
MW316.45 g/mol
LogP2.86
Rot. Bonds2

About (2S,5S)-1-[(2S)-2-(3-hydroxy-1-adamantyl)propanoyl]-5-methylpyrrolidine-2-carbonitrile

(2S,5S)-1-[(2S)-2-(3-hydroxy-1-adamantyl)propanoyl]-5-methylpyrrolidine-2-carbonitrile (PubChem CID 163417828) has the molecular formula C19H28N2O2 and a molecular weight of 316.45 g/mol. Its IUPAC name is (2S,5S)-1-[(2S)-2-(3-hydroxy-1-adamantyl)propanoyl]-5-methylpyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,5S)-1-[(2S)-2-(3-hydroxy-1-adamantyl)propanoyl]-5-methylpyrrolidine-2-carbonitrile
PubChem CID163417828
Molecular FormulaC19H28N2O2
Molecular Weight316.45 g/mol
Exact Mass316.22
IUPAC Name(2S,5S)-1-[(2S)-2-(3-hydroxy-1-adamantyl)propanoyl]-5-methylpyrrolidine-2-carbonitrile
SMILESC[C@H](C(=O)N1[C@H](C#N)CC[C@@H]1C)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C19H28N2O2/c1-12-3-4-16(10-20)21(12)17(22)13(2)18-6-14-5-15(7-18)9-19(23,8-14)11-18/h12-16,23H,3-9,11H2,1-2H3/t12-,13+,14?,15?,16-,18?,19?/m0/s1
InChIKeyAFYBKLODTIQGFL-LKULVHMKSA-N
XLogP2.86
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,5S)-5-methyl-1-(2-methylpropanoyl)pyrrolidine-2-carbonitrile
CID 176757621
(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
(5S)-4-[(2S)-2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-4-azaspiro[2.4]heptane-5-carbonitrile
CID 163846804
(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]-2-azabicyclo[3.1.0]hexane-3-carbonitrile acetate
CID 131744328
(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
N-[(1S)-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(5S,7R)-3-hydroxy-1-adamantyl]-2-oxoethyl]formamide
CID 169440760
[(1S)-2-(2-cyanopiperidin-1-yl)-1-[(5S,7R)-3-hydroxy-1-adamantyl]-2-oxoethyl]carbamic acid
CID 174233259
(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

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-1-[(2S)-2-(3-hydroxy-1-adamantyl)propanoyl]-5-methylpyrrolidine-2-carbonitrile?
The IUPAC name of (2S,5S)-1-[(2S)-2-(3-hydroxy-1-adamantyl)propanoyl]-5-methylpyrrolidine-2-carbonitrile (CID 163417828) is (2S,5S)-1-[(2S)-2-(3-hydroxy-1-adamantyl)propanoyl]-5-methylpyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,5S)-1-[(2S)-2-(3-hydroxy-1-adamantyl)propanoyl]-5-methylpyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,5S)-1-[(2S)-2-(3-hydroxy-1-adamantyl)propanoyl]-5-methylpyrrolidine-2-carbonitrile is C[C@H](C(=O)N1[C@H](C#N)CC[C@@H]1C)C12CC3CC(CC(O)(C3)C1)C2.
What is the InChIKey of (2S,5S)-1-[(2S)-2-(3-hydroxy-1-adamantyl)propanoyl]-5-methylpyrrolidine-2-carbonitrile?
The InChIKey is AFYBKLODTIQGFL-LKULVHMKSA-N. The full InChI is InChI=1S/C19H28N2O2/c1-12-3-4-16(10-20)21(12)17(22)13(2)18-6-14-5-15(7-18)9-19(23,8-14)11-18/h12-16,23H,3-9,11H2,1-2H3/t12-,13+,14?,15?,16-,18?,19?/m0/s1.
What are the key properties of (2S,5S)-1-[(2S)-2-(3-hydroxy-1-adamantyl)propanoyl]-5-methylpyrrolidine-2-carbonitrile?
(2S,5S)-1-[(2S)-2-(3-hydroxy-1-adamantyl)propanoyl]-5-methylpyrrolidine-2-carbonitrile has a molecular weight of 316.45 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-1-[(2S)-2-(3-hydroxy-1-adamantyl)propanoyl]-5-methylpyrrolidine-2-carbonitrile is sourced from PubChem (CID 163417828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).