(3R)-3-amino-3-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]propanenitrile;hydrochloride

C10H14ClN3O2 — CID 171260495

IUPAC(3R)-3-amino-3-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]propanenitrile;hydrochloride
SMILESCc1ncc(CO)c([C@H](N)CC#N)c1O.Cl
InChIInChI=1S/C10H13N3O2.ClH/c1-6-10(15)9(8(12)2-3-11)7(5-14)4-13-6;/h4,8,14-15H,2,5,12H2,1H3;1H/t8-;/m1./s1
InChIKeyCXMKIGFKYYIYNV-DDWIOCJRSA-N
MW243.69 g/mol
LogP0.92
Rot. Bonds3

About (3R)-3-amino-3-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]propanenitrile;hydrochloride

(3R)-3-amino-3-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]propanenitrile;hydrochloride (PubChem CID 171260495) has the molecular formula C10H14ClN3O2 and a molecular weight of 243.69 g/mol. Its IUPAC name is (3R)-3-amino-3-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]propanenitrile;hydrochloride.

Molecular Properties

Compound Name(3R)-3-amino-3-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]propanenitrile;hydrochloride
PubChem CID171260495
Molecular FormulaC10H14ClN3O2
Molecular Weight243.69 g/mol
Exact Mass243.08
IUPAC Name(3R)-3-amino-3-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]propanenitrile;hydrochloride
SMILESCc1ncc(CO)c([C@H](N)CC#N)c1O.Cl
InChIInChI=1S/C10H13N3O2.ClH/c1-6-10(15)9(8(12)2-3-11)7(5-14)4-13-6;/h4,8,14-15H,2,5,12H2,1H3;1H/t8-;/m1./s1
InChIKeyCXMKIGFKYYIYNV-DDWIOCJRSA-N
XLogP0.92
TPSA103.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.69
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(1R)-1-amino-3-hydroxypropyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol;hydrochloride
CID 171207938
4-[(1S)-1,2-diaminoethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 131104221
4-[(1S)-1-amino-3-fluoropropyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol;hydrochloride
CID 171227493
4-[(1R)-1-amino-2-cyclopropylethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 171207906
4-[(1R)-1-aminoprop-2-enyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol;hydrochloride
CID 171207895
4-[(1R)-1-amino-2,2,2-trifluoroethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol;hydrochloride
CID 171242306
4-[(1R)-1-amino-2,2-dimethylpropyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 131472336
4-[amino(hydroxysulfanyl)methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 143542315
5-(hydroxymethyl)-4-[hydroxy(sulfanyl)methyl]-2-methylpyridin-3-ol
CID 57165678
4-[hydroxy(hydroxysulfanyl)methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 130284147
4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;ethanol
CID 68776255
ethyl (3S)-3-amino-2-fluoro-3-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]propanoate
CID 171249044

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-3-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]propanenitrile;hydrochloride?
The IUPAC name of (3R)-3-amino-3-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]propanenitrile;hydrochloride (CID 171260495) is (3R)-3-amino-3-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]propanenitrile;hydrochloride.
What is the SMILES notation for (3R)-3-amino-3-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]propanenitrile;hydrochloride?
The canonical SMILES for (3R)-3-amino-3-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]propanenitrile;hydrochloride is Cc1ncc(CO)c([C@H](N)CC#N)c1O.Cl.
What is the InChIKey of (3R)-3-amino-3-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]propanenitrile;hydrochloride?
The InChIKey is CXMKIGFKYYIYNV-DDWIOCJRSA-N. The full InChI is InChI=1S/C10H13N3O2.ClH/c1-6-10(15)9(8(12)2-3-11)7(5-14)4-13-6;/h4,8,14-15H,2,5,12H2,1H3;1H/t8-;/m1./s1.
What are the key properties of (3R)-3-amino-3-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]propanenitrile;hydrochloride?
(3R)-3-amino-3-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]propanenitrile;hydrochloride has a molecular weight of 243.69 g/mol, XLogP of 0.92, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-3-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]propanenitrile;hydrochloride is sourced from PubChem (CID 171260495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).