methyl (2S)-3-methyl-2-[(1-methylpiperidin-2-yl)methylamino]butanoate

C13H26N2O2 — CID 55099753

IUPACmethyl (2S)-3-methyl-2-[(1-methylpiperidin-2-yl)methylamino]butanoate
SMILESCOC(=O)[C@@H](NCC1CCCCN1C)C(C)C
InChIInChI=1S/C13H26N2O2/c1-10(2)12(13(16)17-4)14-9-11-7-5-6-8-15(11)3/h10-12,14H,5-9H2,1-4H3/t11?,12-/m0/s1
InChIKeyBZPUJTDZIFLXPC-KIYNQFGBSA-N
MW242.36 g/mol
LogP1.26
Rot. Bonds5

About methyl (2S)-3-methyl-2-[(1-methylpiperidin-2-yl)methylamino]butanoate

methyl (2S)-3-methyl-2-[(1-methylpiperidin-2-yl)methylamino]butanoate (PubChem CID 55099753) has the molecular formula C13H26N2O2 and a molecular weight of 242.36 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[(1-methylpiperidin-2-yl)methylamino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-[(1-methylpiperidin-2-yl)methylamino]butanoate
PubChem CID55099753
Molecular FormulaC13H26N2O2
Molecular Weight242.36 g/mol
Exact Mass242.20
IUPAC Namemethyl (2S)-3-methyl-2-[(1-methylpiperidin-2-yl)methylamino]butanoate
SMILESCOC(=O)[C@@H](NCC1CCCCN1C)C(C)C
InChIInChI=1S/C13H26N2O2/c1-10(2)12(13(16)17-4)14-9-11-7-5-6-8-15(11)3/h10-12,14H,5-9H2,1-4H3/t11?,12-/m0/s1
InChIKeyBZPUJTDZIFLXPC-KIYNQFGBSA-N
XLogP1.26
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(1-methylpyrrolidin-2-yl)methylamino]propanoate
CID 106020086
methyl 4-methyl-2-[(1-methylpiperidin-2-yl)methylamino]pentanoate
CID 55100278
methyl 2-methyl-3-[(1-methylpyrrolidin-2-yl)methylamino]butanoate
CID 106020245
methyl 2-[(1-methylpyrrolidin-2-yl)methylamino]butanoate
CID 106024172
3-methyl-2-[2-(1-methylpiperidin-2-yl)ethylamino]butanamide
CID 103914140
methyl 2-amino-3-(1-methylpiperidin-2-yl)propanoate
CID 83982223
methyl N-[(1-methylpiperidin-2-yl)methyl]carbamate
CID 116655199
(2S)-3-methyl-2-[(1-methylpiperidin-2-yl)methoxycarbonylamino]butanoic acid
CID 10333440
methyl (2S)-3-methyl-2-(piperidin-2-ylmethylamino)butanoate
CID 106633362
methyl 3-[2-(1-methylpiperidin-2-yl)ethylamino]butanoate
CID 114283759
N-[(1-methylpiperidin-2-yl)methyl]-2-sulfanylpropanamide
CID 107027013
methyl 3-methyl-2-(oxolan-2-ylmethylamino)butanoate
CID 43386449

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-[(1-methylpiperidin-2-yl)methylamino]butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-[(1-methylpiperidin-2-yl)methylamino]butanoate (CID 55099753) is methyl (2S)-3-methyl-2-[(1-methylpiperidin-2-yl)methylamino]butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-[(1-methylpiperidin-2-yl)methylamino]butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-[(1-methylpiperidin-2-yl)methylamino]butanoate is COC(=O)[C@@H](NCC1CCCCN1C)C(C)C.
What is the InChIKey of methyl (2S)-3-methyl-2-[(1-methylpiperidin-2-yl)methylamino]butanoate?
The InChIKey is BZPUJTDZIFLXPC-KIYNQFGBSA-N. The full InChI is InChI=1S/C13H26N2O2/c1-10(2)12(13(16)17-4)14-9-11-7-5-6-8-15(11)3/h10-12,14H,5-9H2,1-4H3/t11?,12-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-[(1-methylpiperidin-2-yl)methylamino]butanoate?
methyl (2S)-3-methyl-2-[(1-methylpiperidin-2-yl)methylamino]butanoate has a molecular weight of 242.36 g/mol, XLogP of 1.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-[(1-methylpiperidin-2-yl)methylamino]butanoate is sourced from PubChem (CID 55099753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).