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

C14H28N2O2 — CID 61142649

IUPACmethyl (2S)-3-methyl-2-[1-(1-methylpiperidin-3-yl)ethylamino]butanoate
SMILESCOC(=O)[C@@H](NC(C)C1CCCN(C)C1)C(C)C
InChIInChI=1S/C14H28N2O2/c1-10(2)13(14(17)18-5)15-11(3)12-7-6-8-16(4)9-12/h10-13,15H,6-9H2,1-5H3/t11?,12?,13-/m0/s1
InChIKeyVGFADSZQEBAMDS-BPCQOVAHSA-N
MW256.39 g/mol
LogP1.50
Rot. Bonds5

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

methyl (2S)-3-methyl-2-[1-(1-methylpiperidin-3-yl)ethylamino]butanoate (PubChem CID 61142649) has the molecular formula C14H28N2O2 and a molecular weight of 256.39 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[1-(1-methylpiperidin-3-yl)ethylamino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-[1-(1-methylpiperidin-3-yl)ethylamino]butanoate
PubChem CID61142649
Molecular FormulaC14H28N2O2
Molecular Weight256.39 g/mol
Exact Mass256.22
IUPAC Namemethyl (2S)-3-methyl-2-[1-(1-methylpiperidin-3-yl)ethylamino]butanoate
SMILESCOC(=O)[C@@H](NC(C)C1CCCN(C)C1)C(C)C
InChIInChI=1S/C14H28N2O2/c1-10(2)13(14(17)18-5)15-11(3)12-7-6-8-16(4)9-12/h10-13,15H,6-9H2,1-5H3/t11?,12?,13-/m0/s1
InChIKeyVGFADSZQEBAMDS-BPCQOVAHSA-N
XLogP1.50
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-N-[1-(1-methylpiperidin-3-yl)ethyl]butan-2-amine
CID 43308727
1-cyclobutyl-N-[1-(1-methylpiperidin-3-yl)ethyl]ethanamine
CID 115896474
methyl 2-acetamido-2-(1-methylpiperidin-3-yl)acetate
CID 116860649
2-[1-(1-methylpiperidin-3-yl)ethylamino]acetamide
CID 43307274
methyl (2R,3R)-2-[[(1R)-1-cyclobutylethyl]amino]-3-hydroxybutanoate
CID 99837528
ethyl 2-[1-(1-methylpiperidin-3-yl)ethylamino]acetate
CID 60811081
methyl 3-methyl-2-(1-methylpiperidine-3-carbonyl)butanoate
CID 116923664
tert-butyl N-[2-[1-(1-methylpiperidin-3-yl)ethylamino]butyl]carbamate
CID 107250773
methyl (2R)-3-methyl-2-(propan-2-ylamino)butanoate
CID 59435909
methyl 2-[amino-(1-methylpyrrolidin-3-yl)methyl]-3-methylbutanoate
CID 116946118
2-(1-cyclohexylethylamino)-3-methylbutanamide
CID 103729646
methyl 2-[1-(1-methylpiperidin-3-yl)ethylamino]benzoate
CID 43308775

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-[1-(1-methylpiperidin-3-yl)ethylamino]butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-[1-(1-methylpiperidin-3-yl)ethylamino]butanoate (CID 61142649) is methyl (2S)-3-methyl-2-[1-(1-methylpiperidin-3-yl)ethylamino]butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-[1-(1-methylpiperidin-3-yl)ethylamino]butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-[1-(1-methylpiperidin-3-yl)ethylamino]butanoate is COC(=O)[C@@H](NC(C)C1CCCN(C)C1)C(C)C.
What is the InChIKey of methyl (2S)-3-methyl-2-[1-(1-methylpiperidin-3-yl)ethylamino]butanoate?
The InChIKey is VGFADSZQEBAMDS-BPCQOVAHSA-N. The full InChI is InChI=1S/C14H28N2O2/c1-10(2)13(14(17)18-5)15-11(3)12-7-6-8-16(4)9-12/h10-13,15H,6-9H2,1-5H3/t11?,12?,13-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-[1-(1-methylpiperidin-3-yl)ethylamino]butanoate?
methyl (2S)-3-methyl-2-[1-(1-methylpiperidin-3-yl)ethylamino]butanoate has a molecular weight of 256.39 g/mol, XLogP of 1.50, 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-(1-methylpiperidin-3-yl)ethylamino]butanoate is sourced from PubChem (CID 61142649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).