(2S)-2-amino-1-[4-(3-methoxypropoxy)piperidin-1-yl]-4-methylpentan-1-one;hydrochloride

C15H31ClN2O3 — CID 119796709

IUPAC(2S)-2-amino-1-[4-(3-methoxypropoxy)piperidin-1-yl]-4-methylpentan-1-one;hydrochloride
SMILESCOCCCOC1CCN(C(=O)[C@@H](N)CC(C)C)CC1.Cl
InChIInChI=1S/C15H30N2O3.ClH/c1-12(2)11-14(16)15(18)17-7-5-13(6-8-17)20-10-4-9-19-3;/h12-14H,4-11,16H2,1-3H3;1H/t14-;/m0./s1
InChIKeyFWJKZBAYOIIPGI-UQKRIMTDSA-N
MW322.88 g/mol
LogP1.83
Rot. Bonds8

About (2S)-2-amino-1-[4-(3-methoxypropoxy)piperidin-1-yl]-4-methylpentan-1-one;hydrochloride

(2S)-2-amino-1-[4-(3-methoxypropoxy)piperidin-1-yl]-4-methylpentan-1-one;hydrochloride (PubChem CID 119796709) has the molecular formula C15H31ClN2O3 and a molecular weight of 322.88 g/mol. Its IUPAC name is (2S)-2-amino-1-[4-(3-methoxypropoxy)piperidin-1-yl]-4-methylpentan-1-one;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-1-[4-(3-methoxypropoxy)piperidin-1-yl]-4-methylpentan-1-one;hydrochloride
PubChem CID119796709
Molecular FormulaC15H31ClN2O3
Molecular Weight322.88 g/mol
Exact Mass322.20
IUPAC Name(2S)-2-amino-1-[4-(3-methoxypropoxy)piperidin-1-yl]-4-methylpentan-1-one;hydrochloride
SMILESCOCCCOC1CCN(C(=O)[C@@H](N)CC(C)C)CC1.Cl
InChIInChI=1S/C15H30N2O3.ClH/c1-12(2)11-14(16)15(18)17-7-5-13(6-8-17)20-10-4-9-19-3;/h12-14H,4-11,16H2,1-3H3;1H/t14-;/m0./s1
InChIKeyFWJKZBAYOIIPGI-UQKRIMTDSA-N
XLogP1.83
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.88
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-amino-1-(4-hydroxypiperidin-1-yl)-4-methylpentan-1-one;hydrochloride
CID 47003200
(2S)-2-amino-1-[3-(methoxymethyl)pyrrolidin-1-yl]-4-methylpentan-1-one
CID 64596670
(2S)-2-amino-1-[4-[(dimethylamino)methyl]piperidin-1-yl]-4-methylpentan-1-one;dihydrochloride
CID 119852066
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-methylbutan-1-one;hydrochloride
CID 119661482
2-amino-4-methyl-1-pyrrolidin-1-ylpentan-1-one
CID 20500850
(2S)-2-amino-1-[4-(ethylaminomethyl)piperidin-1-yl]-4-methylpentan-1-one
CID 122080878
3-amino-4-[4-(2-hydroxyethoxy)piperidin-1-yl]-4-oxobutanamide
CID 82695564
(2S)-2-amino-3-methyl-1-[4-(3-methylbutoxy)piperidin-1-yl]butan-1-one;hydrochloride
CID 119296128
(2R)-2-amino-4-methyl-1-(4-pyrrolidin-1-ylpiperidin-1-yl)pentan-1-one
CID 93469877
(2S)-2-amino-1-[4-(2-hydroxyethoxy)piperidin-1-yl]-3-methylbutan-1-one
CID 82696226
2-methyl-1-[4-[3-(methylidene-λ3-iodanyl)propoxy]piperidin-1-yl]propan-1-one
CID 163400095
3-[1-[(2S)-2-aminobutanoyl]piperidin-4-yl]oxypropanoic acid
CID 79022757

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[4-(3-methoxypropoxy)piperidin-1-yl]-4-methylpentan-1-one;hydrochloride?
The IUPAC name of (2S)-2-amino-1-[4-(3-methoxypropoxy)piperidin-1-yl]-4-methylpentan-1-one;hydrochloride (CID 119796709) is (2S)-2-amino-1-[4-(3-methoxypropoxy)piperidin-1-yl]-4-methylpentan-1-one;hydrochloride.
What is the SMILES notation for (2S)-2-amino-1-[4-(3-methoxypropoxy)piperidin-1-yl]-4-methylpentan-1-one;hydrochloride?
The canonical SMILES for (2S)-2-amino-1-[4-(3-methoxypropoxy)piperidin-1-yl]-4-methylpentan-1-one;hydrochloride is COCCCOC1CCN(C(=O)[C@@H](N)CC(C)C)CC1.Cl.
What is the InChIKey of (2S)-2-amino-1-[4-(3-methoxypropoxy)piperidin-1-yl]-4-methylpentan-1-one;hydrochloride?
The InChIKey is FWJKZBAYOIIPGI-UQKRIMTDSA-N. The full InChI is InChI=1S/C15H30N2O3.ClH/c1-12(2)11-14(16)15(18)17-7-5-13(6-8-17)20-10-4-9-19-3;/h12-14H,4-11,16H2,1-3H3;1H/t14-;/m0./s1.
What are the key properties of (2S)-2-amino-1-[4-(3-methoxypropoxy)piperidin-1-yl]-4-methylpentan-1-one;hydrochloride?
(2S)-2-amino-1-[4-(3-methoxypropoxy)piperidin-1-yl]-4-methylpentan-1-one;hydrochloride has a molecular weight of 322.88 g/mol, XLogP of 1.83, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[4-(3-methoxypropoxy)piperidin-1-yl]-4-methylpentan-1-one;hydrochloride is sourced from PubChem (CID 119796709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).