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

C17H33N3O2 — CID 119895097

IUPAC(2S)-2-amino-3,3-dimethyl-1-[4-(2-pyrrolidin-1-ylethoxy)piperidin-1-yl]butan-1-one
SMILESCC(C)(C)[C@H](N)C(=O)N1CCC(OCCN2CCCC2)CC1
InChIInChI=1S/C17H33N3O2/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/t15-/m1/s1
InChIKeyRPIAOMMLUNDLPD-OAHLLOKOSA-N
MW311.47 g/mol
LogP1.46
Rot. Bonds5

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

(2S)-2-amino-3,3-dimethyl-1-[4-(2-pyrrolidin-1-ylethoxy)piperidin-1-yl]butan-1-one (PubChem CID 119895097) has the molecular formula C17H33N3O2 and a molecular weight of 311.47 g/mol. Its IUPAC name is (2S)-2-amino-3,3-dimethyl-1-[4-(2-pyrrolidin-1-ylethoxy)piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-3,3-dimethyl-1-[4-(2-pyrrolidin-1-ylethoxy)piperidin-1-yl]butan-1-one
PubChem CID119895097
Molecular FormulaC17H33N3O2
Molecular Weight311.47 g/mol
Exact Mass311.26
IUPAC Name(2S)-2-amino-3,3-dimethyl-1-[4-(2-pyrrolidin-1-ylethoxy)piperidin-1-yl]butan-1-one
SMILESCC(C)(C)[C@H](N)C(=O)N1CCC(OCCN2CCCC2)CC1
InChIInChI=1S/C17H33N3O2/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/t15-/m1/s1
InChIKeyRPIAOMMLUNDLPD-OAHLLOKOSA-N
XLogP1.46
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-amino-3,3-dimethyl-1-[4-(2-pyrrolidin-1-ylethoxy)piperidin-1-yl]butan-1-one with MolForge

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Related Compounds

(2S)-2-amino-3,3-dimethyl-1-[4-(2-pyrrolidin-1-ylethoxy)piperidin-1-yl]butan-1-one;dihydrochloride
CID 119895096
(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
(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-1-[4-(2-hydroxyethoxy)piperidin-1-yl]-3-methylbutan-1-one
CID 82696226
(2S)-2-amino-3,3-dimethyl-1-(4-methylpiperidin-1-yl)butan-1-one;hydrochloride
CID 119675086
(2S)-2-amino-1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 119839329
2-amino-3,3-dimethyl-1-(4-methylazepan-1-yl)butan-1-one
CID 77002418
2-amino-1-(4-ethylazepan-1-yl)-3,3-dimethylbutan-1-one
CID 77024566
(2S)-2-amino-1-[4-(methoxymethyl)piperidin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride
CID 119776125

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?
The IUPAC name of (2S)-2-amino-3,3-dimethyl-1-[4-(2-pyrrolidin-1-ylethoxy)piperidin-1-yl]butan-1-one (CID 119895097) is (2S)-2-amino-3,3-dimethyl-1-[4-(2-pyrrolidin-1-ylethoxy)piperidin-1-yl]butan-1-one.
What is the SMILES notation for (2S)-2-amino-3,3-dimethyl-1-[4-(2-pyrrolidin-1-ylethoxy)piperidin-1-yl]butan-1-one?
The canonical SMILES for (2S)-2-amino-3,3-dimethyl-1-[4-(2-pyrrolidin-1-ylethoxy)piperidin-1-yl]butan-1-one is CC(C)(C)[C@H](N)C(=O)N1CCC(OCCN2CCCC2)CC1.
What is the InChIKey of (2S)-2-amino-3,3-dimethyl-1-[4-(2-pyrrolidin-1-ylethoxy)piperidin-1-yl]butan-1-one?
The InChIKey is RPIAOMMLUNDLPD-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H33N3O2/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/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?
(2S)-2-amino-3,3-dimethyl-1-[4-(2-pyrrolidin-1-ylethoxy)piperidin-1-yl]butan-1-one has a molecular weight of 311.47 g/mol, XLogP of 1.46, 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 is sourced from PubChem (CID 119895097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).