(2S)-2-amino-1-(3-methoxy-4-methylpiperidin-1-yl)-3,3-dimethylbutan-1-one

C13H26N2O2 — CID 102957351

IUPAC(2S)-2-amino-1-(3-methoxy-4-methylpiperidin-1-yl)-3,3-dimethylbutan-1-one
SMILESCOC1CN(C(=O)[C@@H](N)C(C)(C)C)CCC1C
InChIInChI=1S/C13H26N2O2/c1-9-6-7-15(8-10(9)17-5)12(16)11(14)13(2,3)4/h9-11H,6-8,14H2,1-5H3/t9?,10?,11-/m1/s1
InChIKeyLWDKRSMBFTUVER-VQXHTEKXSA-N
MW242.36 g/mol
LogP1.24
Rot. Bonds2

About (2S)-2-amino-1-(3-methoxy-4-methylpiperidin-1-yl)-3,3-dimethylbutan-1-one

(2S)-2-amino-1-(3-methoxy-4-methylpiperidin-1-yl)-3,3-dimethylbutan-1-one (PubChem CID 102957351) has the molecular formula C13H26N2O2 and a molecular weight of 242.36 g/mol. Its IUPAC name is (2S)-2-amino-1-(3-methoxy-4-methylpiperidin-1-yl)-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-(3-methoxy-4-methylpiperidin-1-yl)-3,3-dimethylbutan-1-one
PubChem CID102957351
Molecular FormulaC13H26N2O2
Molecular Weight242.36 g/mol
Exact Mass242.20
IUPAC Name(2S)-2-amino-1-(3-methoxy-4-methylpiperidin-1-yl)-3,3-dimethylbutan-1-one
SMILESCOC1CN(C(=O)[C@@H](N)C(C)(C)C)CCC1C
InChIInChI=1S/C13H26N2O2/c1-9-6-7-15(8-10(9)17-5)12(16)11(14)13(2,3)4/h9-11H,6-8,14H2,1-5H3/t9?,10?,11-/m1/s1
InChIKeyLWDKRSMBFTUVER-VQXHTEKXSA-N
XLogP1.24
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-amino-1-(3-methoxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one
CID 103532865
methyl N-[1-(2-amino-3,3-dimethylbutanoyl)pyrrolidin-3-yl]carbamate
CID 113402196
2-bromo-1-(3-methoxy-4-methylpiperidin-1-yl)butan-1-one
CID 102956862
2-amino-1-[(3R)-3-aminopyrrolidin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride
CID 130620193
(2S)-2-amino-3,3-dimethyl-1-(4-methylpiperidin-1-yl)butan-1-one;hydrochloride
CID 119675086
3-(3-methoxy-4-methylpiperidin-1-yl)-2,2-dimethyl-3-oxopropanethioamide
CID 102957856
1-(3-methoxy-4-methylpiperidin-1-yl)-2-methyl-2-(methylamino)propan-1-one
CID 102957368
(2S)-2-amino-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3,3-dimethylbutan-1-one;2,2,2-trifluoroacetic acid
CID 66952617
(1-aminocyclopropyl)-(3-methoxy-4-methylpiperidin-1-yl)methanone
CID 102957458
2-amino-1-[(3S)-3-ethenylpyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 171544765
N'-tert-butyl-3-methoxy-4-methylpiperidine-1-carboximidamide
CID 102963266
(2S)-2-amino-1-[3-(methoxymethyl)piperidin-1-yl]-3,3-dimethylbutan-1-one
CID 103810680

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-(3-methoxy-4-methylpiperidin-1-yl)-3,3-dimethylbutan-1-one?
The IUPAC name of (2S)-2-amino-1-(3-methoxy-4-methylpiperidin-1-yl)-3,3-dimethylbutan-1-one (CID 102957351) is (2S)-2-amino-1-(3-methoxy-4-methylpiperidin-1-yl)-3,3-dimethylbutan-1-one.
What is the SMILES notation for (2S)-2-amino-1-(3-methoxy-4-methylpiperidin-1-yl)-3,3-dimethylbutan-1-one?
The canonical SMILES for (2S)-2-amino-1-(3-methoxy-4-methylpiperidin-1-yl)-3,3-dimethylbutan-1-one is COC1CN(C(=O)[C@@H](N)C(C)(C)C)CCC1C.
What is the InChIKey of (2S)-2-amino-1-(3-methoxy-4-methylpiperidin-1-yl)-3,3-dimethylbutan-1-one?
The InChIKey is LWDKRSMBFTUVER-VQXHTEKXSA-N. The full InChI is InChI=1S/C13H26N2O2/c1-9-6-7-15(8-10(9)17-5)12(16)11(14)13(2,3)4/h9-11H,6-8,14H2,1-5H3/t9?,10?,11-/m1/s1.
What are the key properties of (2S)-2-amino-1-(3-methoxy-4-methylpiperidin-1-yl)-3,3-dimethylbutan-1-one?
(2S)-2-amino-1-(3-methoxy-4-methylpiperidin-1-yl)-3,3-dimethylbutan-1-one has a molecular weight of 242.36 g/mol, XLogP of 1.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-(3-methoxy-4-methylpiperidin-1-yl)-3,3-dimethylbutan-1-one is sourced from PubChem (CID 102957351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).