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

C15H24ClN3O4 — CID 69133817

IUPAC(2S)-1-[(1R,3S,4S,6R)-6-[(2S)-2,3-dihydroxypropoxy]-2-azabicyclo[2.2.1]heptane-3-carbonyl]pyrrolidine-2-carbonitrile;hydrochloride
SMILESCl.N#C[C@@H]1CCCN1C(=O)[C@H]1N[C@@H]2C[C@H]1C[C@H]2OC[C@@H](O)CO
InChIInChI=1S/C15H23N3O4.ClH/c16-6-10-2-1-3-18(10)15(21)14-9-4-12(17-14)13(5-9)22-8-11(20)7-19;/h9-14,17,19-20H,1-5,7-8H2;1H/t9-,10-,11-,12+,13+,14-;/m0./s1
InChIKeyGAHABQNKHHJWLU-BPTLGQMOSA-N
MW345.83 g/mol
LogP-0.59
Rot. Bonds5

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

(2S)-1-[(1R,3S,4S,6R)-6-[(2S)-2,3-dihydroxypropoxy]-2-azabicyclo[2.2.1]heptane-3-carbonyl]pyrrolidine-2-carbonitrile;hydrochloride (PubChem CID 69133817) has the molecular formula C15H24ClN3O4 and a molecular weight of 345.83 g/mol. Its IUPAC name is (2S)-1-[(1R,3S,4S,6R)-6-[(2S)-2,3-dihydroxypropoxy]-2-azabicyclo[2.2.1]heptane-3-carbonyl]pyrrolidine-2-carbonitrile;hydrochloride.

Molecular Properties

Compound Name(2S)-1-[(1R,3S,4S,6R)-6-[(2S)-2,3-dihydroxypropoxy]-2-azabicyclo[2.2.1]heptane-3-carbonyl]pyrrolidine-2-carbonitrile;hydrochloride
PubChem CID69133817
Molecular FormulaC15H24ClN3O4
Molecular Weight345.83 g/mol
Exact Mass345.15
IUPAC Name(2S)-1-[(1R,3S,4S,6R)-6-[(2S)-2,3-dihydroxypropoxy]-2-azabicyclo[2.2.1]heptane-3-carbonyl]pyrrolidine-2-carbonitrile;hydrochloride
SMILESCl.N#C[C@@H]1CCCN1C(=O)[C@H]1N[C@@H]2C[C@H]1C[C@H]2OC[C@@H](O)CO
InChIInChI=1S/C15H23N3O4.ClH/c16-6-10-2-1-3-18(10)15(21)14-9-4-12(17-14)13(5-9)22-8-11(20)7-19;/h9-14,17,19-20H,1-5,7-8H2;1H/t9-,10-,11-,12+,13+,14-;/m0./s1
InChIKeyGAHABQNKHHJWLU-BPTLGQMOSA-N
XLogP-0.59
TPSA105.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 5-0.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-1-[(1R,3S,4S,6R)-6-[(2S)-2,3-dihydroxypropoxy]-2-azabicyclo[2.2.1]heptane-3-carbonyl]pyrrolidine-2-carbonitrile;hydrochloride with MolForge

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Related Compounds

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
2-[[(1R,3S,4S,6R)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-2-azabicyclo[2.2.1]heptan-6-yl]oxy]acetic acid
CID 69134611
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-[(1R,3S,4S,6R)-6-hydroxy-2-azabicyclo[2.2.1]heptane-3-carbonyl]pyrrolidine-2-carbonitrile
CID 24905399
(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
(2S)-1-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carbonyl)pyrrolidine-2-carbonitrile
CID 87958450
1-[(1S,3S,4S,5R)-5-hydroxy-2-azabicyclo[2.2.2]octane-3-carbonyl]pyrrolidine-2-carbonitrile;hydrochloride
CID 69331810
(2S)-1-[(2S,5S)-5-(hydroxymethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
CID 11652956
1-[(2R)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
CID 91248515
(2S)-1-[(1S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-1-carbonyl]pyrrolidine-2-carbonitrile
CID 70338028
1-(2-iodoacetyl)pyrrolidine-2-carbonitrile
CID 67599806

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(1R,3S,4S,6R)-6-[(2S)-2,3-dihydroxypropoxy]-2-azabicyclo[2.2.1]heptane-3-carbonyl]pyrrolidine-2-carbonitrile;hydrochloride?
The IUPAC name of (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) is (2S)-1-[(1R,3S,4S,6R)-6-[(2S)-2,3-dihydroxypropoxy]-2-azabicyclo[2.2.1]heptane-3-carbonyl]pyrrolidine-2-carbonitrile;hydrochloride.
What is the SMILES notation for (2S)-1-[(1R,3S,4S,6R)-6-[(2S)-2,3-dihydroxypropoxy]-2-azabicyclo[2.2.1]heptane-3-carbonyl]pyrrolidine-2-carbonitrile;hydrochloride?
The canonical SMILES for (2S)-1-[(1R,3S,4S,6R)-6-[(2S)-2,3-dihydroxypropoxy]-2-azabicyclo[2.2.1]heptane-3-carbonyl]pyrrolidine-2-carbonitrile;hydrochloride is Cl.N#C[C@@H]1CCCN1C(=O)[C@H]1N[C@@H]2C[C@H]1C[C@H]2OC[C@@H](O)CO.
What is the InChIKey of (2S)-1-[(1R,3S,4S,6R)-6-[(2S)-2,3-dihydroxypropoxy]-2-azabicyclo[2.2.1]heptane-3-carbonyl]pyrrolidine-2-carbonitrile;hydrochloride?
The InChIKey is GAHABQNKHHJWLU-BPTLGQMOSA-N. The full InChI is InChI=1S/C15H23N3O4.ClH/c16-6-10-2-1-3-18(10)15(21)14-9-4-12(17-14)13(5-9)22-8-11(20)7-19;/h9-14,17,19-20H,1-5,7-8H2;1H/t9-,10-,11-,12+,13+,14-;/m0./s1.
What are the key properties of (2S)-1-[(1R,3S,4S,6R)-6-[(2S)-2,3-dihydroxypropoxy]-2-azabicyclo[2.2.1]heptane-3-carbonyl]pyrrolidine-2-carbonitrile;hydrochloride?
(2S)-1-[(1R,3S,4S,6R)-6-[(2S)-2,3-dihydroxypropoxy]-2-azabicyclo[2.2.1]heptane-3-carbonyl]pyrrolidine-2-carbonitrile;hydrochloride has a molecular weight of 345.83 g/mol, XLogP of -0.59, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(1R,3S,4S,6R)-6-[(2S)-2,3-dihydroxypropoxy]-2-azabicyclo[2.2.1]heptane-3-carbonyl]pyrrolidine-2-carbonitrile;hydrochloride is sourced from PubChem (CID 69133817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).