[1-(2-aminoethyl)triazol-4-yl]-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]methanone;hydrochloride

C11H20ClN5O2 — CID 154897518

IUPAC[1-(2-aminoethyl)triazol-4-yl]-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]methanone;hydrochloride
SMILESC[C@@H]1CN(C(=O)c2cn(CCN)nn2)C[C@]1(C)O.Cl
InChIInChI=1S/C11H19N5O2.ClH/c1-8-5-15(7-11(8,2)18)10(17)9-6-16(4-3-12)14-13-9;/h6,8,18H,3-5,7,12H2,1-2H3;1H/t8-,11+;/m1./s1
InChIKeyYDOZDVYWXBDZIP-NINOIYOQSA-N
MW289.77 g/mol
LogP-0.50
Rot. Bonds3

About [1-(2-aminoethyl)triazol-4-yl]-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]methanone;hydrochloride

[1-(2-aminoethyl)triazol-4-yl]-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]methanone;hydrochloride (PubChem CID 154897518) has the molecular formula C11H20ClN5O2 and a molecular weight of 289.77 g/mol. Its IUPAC name is [1-(2-aminoethyl)triazol-4-yl]-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[1-(2-aminoethyl)triazol-4-yl]-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]methanone;hydrochloride
PubChem CID154897518
Molecular FormulaC11H20ClN5O2
Molecular Weight289.77 g/mol
Exact Mass289.13
IUPAC Name[1-(2-aminoethyl)triazol-4-yl]-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]methanone;hydrochloride
SMILESC[C@@H]1CN(C(=O)c2cn(CCN)nn2)C[C@]1(C)O.Cl
InChIInChI=1S/C11H19N5O2.ClH/c1-8-5-15(7-11(8,2)18)10(17)9-6-16(4-3-12)14-13-9;/h6,8,18H,3-5,7,12H2,1-2H3;1H/t8-,11+;/m1./s1
InChIKeyYDOZDVYWXBDZIP-NINOIYOQSA-N
XLogP-0.50
TPSA97.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.77
LogP ≤ 5-0.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(2-aminoethyl)triazol-4-yl]-(4-propan-2-ylpiperidin-1-yl)methanone
CID 103495450
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CID 116682183
1-[1-(2-aminoethyl)triazole-4-carbonyl]-N-methylpiperidine-3-carboxamide
CID 103195300
[1-(2-aminoethyl)triazol-4-yl]-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone
CID 79938031
[1-(2-aminoethyl)triazol-4-yl]-[4-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]methanone
CID 70785601
1-[1-[1-(2-aminoethyl)triazole-4-carbonyl]piperidin-3-yl]-2-phenylethanone;hydrochloride
CID 154895422
[1-(2-aminoethyl)triazol-4-yl]-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methanone
CID 56879098
[1-(2-aminoethyl)triazol-4-yl]-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 70725503
[3-(aminomethyl)pyrrolidin-1-yl]-[1-(3-methylbutyl)triazol-4-yl]methanone
CID 119483631
1-(2-aminoethyl)-N-cyclopentyloxytriazole-4-carboxamide
CID 83235479
[(4aS,7aR)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[1-(2-aminoethyl)triazol-4-yl]methanone
CID 133119298
[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[1-(2-aminoethyl)triazol-4-yl]methanone
CID 70759510

Frequently Asked Questions

What is the IUPAC name of [1-(2-aminoethyl)triazol-4-yl]-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]methanone;hydrochloride?
The IUPAC name of [1-(2-aminoethyl)triazol-4-yl]-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]methanone;hydrochloride (CID 154897518) is [1-(2-aminoethyl)triazol-4-yl]-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]methanone;hydrochloride.
What is the SMILES notation for [1-(2-aminoethyl)triazol-4-yl]-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]methanone;hydrochloride?
The canonical SMILES for [1-(2-aminoethyl)triazol-4-yl]-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]methanone;hydrochloride is C[C@@H]1CN(C(=O)c2cn(CCN)nn2)C[C@]1(C)O.Cl.
What is the InChIKey of [1-(2-aminoethyl)triazol-4-yl]-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]methanone;hydrochloride?
The InChIKey is YDOZDVYWXBDZIP-NINOIYOQSA-N. The full InChI is InChI=1S/C11H19N5O2.ClH/c1-8-5-15(7-11(8,2)18)10(17)9-6-16(4-3-12)14-13-9;/h6,8,18H,3-5,7,12H2,1-2H3;1H/t8-,11+;/m1./s1.
What are the key properties of [1-(2-aminoethyl)triazol-4-yl]-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]methanone;hydrochloride?
[1-(2-aminoethyl)triazol-4-yl]-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]methanone;hydrochloride has a molecular weight of 289.77 g/mol, XLogP of -0.50, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-aminoethyl)triazol-4-yl]-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 154897518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).