(2S)-1-[(1R,3S,4S,6R)-6-hydroxy-2-azabicyclo[2.2.1]heptane-3-carbonyl]pyrrolidine-2-carbonitrile

C12H17N3O2 — CID 24905399

IUPAC(2S)-1-[(1R,3S,4S,6R)-6-hydroxy-2-azabicyclo[2.2.1]heptane-3-carbonyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)[C@H]1N[C@@H]2C[C@H]1C[C@H]2O
InChIInChI=1S/C12H17N3O2/c13-6-8-2-1-3-15(8)12(17)11-7-4-9(14-11)10(16)5-7/h7-11,14,16H,1-5H2/t7-,8-,9+,10+,11-/m0/s1
InChIKeyFVTNKOGXEQXHHE-DAWVFNFOSA-N
MW235.29 g/mol
LogP-0.39
Rot. Bonds1

About (2S)-1-[(1R,3S,4S,6R)-6-hydroxy-2-azabicyclo[2.2.1]heptane-3-carbonyl]pyrrolidine-2-carbonitrile

(2S)-1-[(1R,3S,4S,6R)-6-hydroxy-2-azabicyclo[2.2.1]heptane-3-carbonyl]pyrrolidine-2-carbonitrile (PubChem CID 24905399) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is (2S)-1-[(1R,3S,4S,6R)-6-hydroxy-2-azabicyclo[2.2.1]heptane-3-carbonyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[(1R,3S,4S,6R)-6-hydroxy-2-azabicyclo[2.2.1]heptane-3-carbonyl]pyrrolidine-2-carbonitrile
PubChem CID24905399
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name(2S)-1-[(1R,3S,4S,6R)-6-hydroxy-2-azabicyclo[2.2.1]heptane-3-carbonyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)[C@H]1N[C@@H]2C[C@H]1C[C@H]2O
InChIInChI=1S/C12H17N3O2/c13-6-8-2-1-3-15(8)12(17)11-7-4-9(14-11)10(16)5-7/h7-11,14,16H,1-5H2/t7-,8-,9+,10+,11-/m0/s1
InChIKeyFVTNKOGXEQXHHE-DAWVFNFOSA-N
XLogP-0.39
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 5-0.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-[(1R,3S,4S,6R)-6-pyrrolidin-1-yl-2-azabicyclo[2.2.1]heptane-3-carbonyl]pyrrolidine-2-carbonitrile;dihydrochloride
CID 69134629
N-[(1R,3S,4S,6R)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-2-azabicyclo[2.2.1]heptan-6-yl]acetamide
CID 11162759
2-[[(1R,3S,4S,6R)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-2-azabicyclo[2.2.1]heptan-6-yl]oxy]acetic acid
CID 69134611
2-[[(1R,3S,4S,6R)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-2-azabicyclo[2.2.1]heptan-6-yl]oxy]acetic acid;hydrochloride
CID 69134610
1-[(1S,3S,4S,5R)-5-hydroxy-2-azabicyclo[2.2.2]octane-3-carbonyl]pyrrolidine-2-carbonitrile;hydrochloride
CID 69331810
(2S)-1-[(1R,3S,4S,6R)-6-[(2S)-2,3-dihydroxypropoxy]-2-azabicyclo[2.2.1]heptane-3-carbonyl]pyrrolidine-2-carbonitrile;hydrochloride
CID 69133817
ethyl 3-[[(1R,3R,4S,6R)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-2-azabicyclo[2.2.1]heptan-6-yl]oxy]propanoate
CID 69135456
(2S)-1-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carbonyl)pyrrolidine-2-carbonitrile
CID 87958450
(2S)-1-[(1S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-1-carbonyl]pyrrolidine-2-carbonitrile
CID 70338028
1-[(2R)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
CID 91248515
(2S)-1-[(2S,5S)-5-(hydroxymethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
CID 11652956
1-[4-[(2S)-2-cyanopyrrolidin-1-yl]-4-oxobut-2-enoyl]pyrrolidine-2-carbonitrile
CID 91003836

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(1R,3S,4S,6R)-6-hydroxy-2-azabicyclo[2.2.1]heptane-3-carbonyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[(1R,3S,4S,6R)-6-hydroxy-2-azabicyclo[2.2.1]heptane-3-carbonyl]pyrrolidine-2-carbonitrile (CID 24905399) is (2S)-1-[(1R,3S,4S,6R)-6-hydroxy-2-azabicyclo[2.2.1]heptane-3-carbonyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[(1R,3S,4S,6R)-6-hydroxy-2-azabicyclo[2.2.1]heptane-3-carbonyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[(1R,3S,4S,6R)-6-hydroxy-2-azabicyclo[2.2.1]heptane-3-carbonyl]pyrrolidine-2-carbonitrile is N#C[C@@H]1CCCN1C(=O)[C@H]1N[C@@H]2C[C@H]1C[C@H]2O.
What is the InChIKey of (2S)-1-[(1R,3S,4S,6R)-6-hydroxy-2-azabicyclo[2.2.1]heptane-3-carbonyl]pyrrolidine-2-carbonitrile?
The InChIKey is FVTNKOGXEQXHHE-DAWVFNFOSA-N. The full InChI is InChI=1S/C12H17N3O2/c13-6-8-2-1-3-15(8)12(17)11-7-4-9(14-11)10(16)5-7/h7-11,14,16H,1-5H2/t7-,8-,9+,10+,11-/m0/s1.
What are the key properties of (2S)-1-[(1R,3S,4S,6R)-6-hydroxy-2-azabicyclo[2.2.1]heptane-3-carbonyl]pyrrolidine-2-carbonitrile?
(2S)-1-[(1R,3S,4S,6R)-6-hydroxy-2-azabicyclo[2.2.1]heptane-3-carbonyl]pyrrolidine-2-carbonitrile has a molecular weight of 235.29 g/mol, XLogP of -0.39, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(1R,3S,4S,6R)-6-hydroxy-2-azabicyclo[2.2.1]heptane-3-carbonyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 24905399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).