(2S)-2-amino-3,3-dimethyl-1-[4-(2-pyrrolidin-1-ylethoxy)piperidin-1-yl]butan-1-one;dihydrochloride

C17H35Cl2N3O2 — CID 119895096

IUPAC(2S)-2-amino-3,3-dimethyl-1-[4-(2-pyrrolidin-1-ylethoxy)piperidin-1-yl]butan-1-one;dihydrochloride
SMILESCC(C)(C)[C@H](N)C(=O)N1CCC(OCCN2CCCC2)CC1.Cl.Cl
InChIInChI=1S/C17H33N3O2.2ClH/c1-17(2,3)15(18)16(21)20-10-6-14(7-11-20)22-13-12-19-8-4-5-9-19;;/h14-15H,4-13,18H2,1-3H3;2*1H/t15-;;/m1../s1
InChIKeyUBPMXMACOINDEB-QCUBGVIVSA-N
MW384.39 g/mol
LogP2.31
Rot. Bonds5

About (2S)-2-amino-3,3-dimethyl-1-[4-(2-pyrrolidin-1-ylethoxy)piperidin-1-yl]butan-1-one;dihydrochloride

(2S)-2-amino-3,3-dimethyl-1-[4-(2-pyrrolidin-1-ylethoxy)piperidin-1-yl]butan-1-one;dihydrochloride (PubChem CID 119895096) has the molecular formula C17H35Cl2N3O2 and a molecular weight of 384.39 g/mol. Its IUPAC name is (2S)-2-amino-3,3-dimethyl-1-[4-(2-pyrrolidin-1-ylethoxy)piperidin-1-yl]butan-1-one;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3,3-dimethyl-1-[4-(2-pyrrolidin-1-ylethoxy)piperidin-1-yl]butan-1-one;dihydrochloride
PubChem CID119895096
Molecular FormulaC17H35Cl2N3O2
Molecular Weight384.39 g/mol
Exact Mass383.21
IUPAC Name(2S)-2-amino-3,3-dimethyl-1-[4-(2-pyrrolidin-1-ylethoxy)piperidin-1-yl]butan-1-one;dihydrochloride
SMILESCC(C)(C)[C@H](N)C(=O)N1CCC(OCCN2CCCC2)CC1.Cl.Cl
InChIInChI=1S/C17H33N3O2.2ClH/c1-17(2,3)15(18)16(21)20-10-6-14(7-11-20)22-13-12-19-8-4-5-9-19;;/h14-15H,4-13,18H2,1-3H3;2*1H/t15-;;/m1../s1
InChIKeyUBPMXMACOINDEB-QCUBGVIVSA-N
XLogP2.31
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-3,3-dimethyl-1-[4-(2-pyrrolidin-1-ylethoxy)piperidin-1-yl]butan-1-one
CID 119895097
(2S)-2-amino-1-[4-(2-ethoxyethoxy)piperidin-1-yl]-3,3-dimethylbutan-1-one
CID 61164340
(2S)-2-amino-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one
CID 61164959
(2S)-2-amino-3,3-dimethyl-1-(4-methylpiperidin-1-yl)butan-1-one;hydrochloride
CID 119675086
(2S)-2-amino-1-[4-(methoxymethyl)piperidin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride
CID 119776125
(2R)-2-amino-1-(3-methoxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one
CID 103532865
(2R)-2-amino-3,3-dimethyl-1-(4-piperidin-1-ylpiperidin-1-yl)butan-1-one
CID 103929400
(2S)-2-amino-3,3-dimethyl-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]butan-1-one
CID 119735035
(2S)-2-amino-3-methyl-1-[4-(3-methylbutoxy)piperidin-1-yl]butan-1-one;hydrochloride
CID 119296128
(2S)-2-amino-3,3-dimethyl-1-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]butan-1-one;hydrochloride
CID 119752100
(2S)-2-amino-1-[4-(2-hydroxyethoxy)piperidin-1-yl]-3-methylbutan-1-one
CID 82696226
2-[1-[(2S)-2-amino-3,3-dimethylbutanoyl]piperidin-4-yl]acetamide;hydrochloride
CID 119727585

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3,3-dimethyl-1-[4-(2-pyrrolidin-1-ylethoxy)piperidin-1-yl]butan-1-one;dihydrochloride?
The IUPAC name of (2S)-2-amino-3,3-dimethyl-1-[4-(2-pyrrolidin-1-ylethoxy)piperidin-1-yl]butan-1-one;dihydrochloride (CID 119895096) is (2S)-2-amino-3,3-dimethyl-1-[4-(2-pyrrolidin-1-ylethoxy)piperidin-1-yl]butan-1-one;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-3,3-dimethyl-1-[4-(2-pyrrolidin-1-ylethoxy)piperidin-1-yl]butan-1-one;dihydrochloride?
The canonical SMILES for (2S)-2-amino-3,3-dimethyl-1-[4-(2-pyrrolidin-1-ylethoxy)piperidin-1-yl]butan-1-one;dihydrochloride is CC(C)(C)[C@H](N)C(=O)N1CCC(OCCN2CCCC2)CC1.Cl.Cl.
What is the InChIKey of (2S)-2-amino-3,3-dimethyl-1-[4-(2-pyrrolidin-1-ylethoxy)piperidin-1-yl]butan-1-one;dihydrochloride?
The InChIKey is UBPMXMACOINDEB-QCUBGVIVSA-N. The full InChI is InChI=1S/C17H33N3O2.2ClH/c1-17(2,3)15(18)16(21)20-10-6-14(7-11-20)22-13-12-19-8-4-5-9-19;;/h14-15H,4-13,18H2,1-3H3;2*1H/t15-;;/m1../s1.
What are the key properties of (2S)-2-amino-3,3-dimethyl-1-[4-(2-pyrrolidin-1-ylethoxy)piperidin-1-yl]butan-1-one;dihydrochloride?
(2S)-2-amino-3,3-dimethyl-1-[4-(2-pyrrolidin-1-ylethoxy)piperidin-1-yl]butan-1-one;dihydrochloride has a molecular weight of 384.39 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3,3-dimethyl-1-[4-(2-pyrrolidin-1-ylethoxy)piperidin-1-yl]butan-1-one;dihydrochloride is sourced from PubChem (CID 119895096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).