(2S)-2-amino-3,3-dimethyl-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]butan-1-one;dihydrochloride

C13H25Cl2N5O2 — CID 119897734

IUPAC(2S)-2-amino-3,3-dimethyl-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]butan-1-one;dihydrochloride
SMILESCc1nc(C2CN(C(=O)[C@@H](N)C(C)(C)C)CCO2)n[nH]1.Cl.Cl
InChIInChI=1S/C13H23N5O2.2ClH/c1-8-15-11(17-16-8)9-7-18(5-6-20-9)12(19)10(14)13(2,3)4;;/h9-10H,5-7,14H2,1-4H3,(H,15,16,17);2*1H/t9?,10-;;/m1../s1
InChIKeyMOWDQQOLMVUCAD-RBWXRWSZSA-N
MW354.28 g/mol
LogP1.23
Rot. Bonds2

About (2S)-2-amino-3,3-dimethyl-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]butan-1-one;dihydrochloride

(2S)-2-amino-3,3-dimethyl-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]butan-1-one;dihydrochloride (PubChem CID 119897734) has the molecular formula C13H25Cl2N5O2 and a molecular weight of 354.28 g/mol. Its IUPAC name is (2S)-2-amino-3,3-dimethyl-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]butan-1-one;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3,3-dimethyl-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]butan-1-one;dihydrochloride
PubChem CID119897734
Molecular FormulaC13H25Cl2N5O2
Molecular Weight354.28 g/mol
Exact Mass353.14
IUPAC Name(2S)-2-amino-3,3-dimethyl-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]butan-1-one;dihydrochloride
SMILESCc1nc(C2CN(C(=O)[C@@H](N)C(C)(C)C)CCO2)n[nH]1.Cl.Cl
InChIInChI=1S/C13H23N5O2.2ClH/c1-8-15-11(17-16-8)9-7-18(5-6-20-9)12(19)10(14)13(2,3)4;;/h9-10H,5-7,14H2,1-4H3,(H,15,16,17);2*1H/t9?,10-;;/m1../s1
InChIKeyMOWDQQOLMVUCAD-RBWXRWSZSA-N
XLogP1.23
TPSA97.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.28
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2,4-dimethyl-1,3-thiazol-5-yl)-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]methanone
CID 96511624
1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride
CID 119897738
2-(cyclopropylmethoxy)-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]ethanone
CID 167785665
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]methanone;dihydrochloride
CID 119897730
2-(6-methyl-3-pyridinyl)-1-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]ethanone
CID 97006454
1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 167930673
2-ethyl-6-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholine-4-carbonyl]pyridazin-3-one
CID 95779711
(1,2-dimethylbenzimidazol-5-yl)-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]methanone
CID 96511895
(2S)-2-amino-1-[(2R)-2-(3-chloro-4-fluorophenyl)morpholin-4-yl]-3,3-dimethylbutan-1-one
CID 99849922
(4S)-4-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholine-4-carbonyl]-3,4-dihydro-1H-quinolin-2-one
CID 96511621
(2S)-2-amino-3,3-dimethyl-1-(2-methyl-1,4-oxazepan-4-yl)butan-1-one;hydrochloride
CID 119771958
2-amino-1-[(3R)-3-aminopyrrolidin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride
CID 130620193

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3,3-dimethyl-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]butan-1-one;dihydrochloride?
The IUPAC name of (2S)-2-amino-3,3-dimethyl-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]butan-1-one;dihydrochloride (CID 119897734) is (2S)-2-amino-3,3-dimethyl-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]butan-1-one;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-3,3-dimethyl-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]butan-1-one;dihydrochloride?
The canonical SMILES for (2S)-2-amino-3,3-dimethyl-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]butan-1-one;dihydrochloride is Cc1nc(C2CN(C(=O)[C@@H](N)C(C)(C)C)CCO2)n[nH]1.Cl.Cl.
What is the InChIKey of (2S)-2-amino-3,3-dimethyl-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]butan-1-one;dihydrochloride?
The InChIKey is MOWDQQOLMVUCAD-RBWXRWSZSA-N. The full InChI is InChI=1S/C13H23N5O2.2ClH/c1-8-15-11(17-16-8)9-7-18(5-6-20-9)12(19)10(14)13(2,3)4;;/h9-10H,5-7,14H2,1-4H3,(H,15,16,17);2*1H/t9?,10-;;/m1../s1.
What are the key properties of (2S)-2-amino-3,3-dimethyl-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]butan-1-one;dihydrochloride?
(2S)-2-amino-3,3-dimethyl-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]butan-1-one;dihydrochloride has a molecular weight of 354.28 g/mol, XLogP of 1.23, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3,3-dimethyl-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]butan-1-one;dihydrochloride is sourced from PubChem (CID 119897734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).