methyl (2S)-3-methyl-2-[(2-piperidin-3-ylacetyl)amino]butanoate

C13H24N2O3 — CID 62675949

IUPACmethyl (2S)-3-methyl-2-[(2-piperidin-3-ylacetyl)amino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)CC1CCCNC1)C(C)C
InChIInChI=1S/C13H24N2O3/c1-9(2)12(13(17)18-3)15-11(16)7-10-5-4-6-14-8-10/h9-10,12,14H,4-8H2,1-3H3,(H,15,16)/t10?,12-/m0/s1
InChIKeyKWYLZWCQHYYWBP-KFJBMODSSA-N
MW256.35 g/mol
LogP0.69
Rot. Bonds5

About methyl (2S)-3-methyl-2-[(2-piperidin-3-ylacetyl)amino]butanoate

methyl (2S)-3-methyl-2-[(2-piperidin-3-ylacetyl)amino]butanoate (PubChem CID 62675949) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[(2-piperidin-3-ylacetyl)amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-[(2-piperidin-3-ylacetyl)amino]butanoate
PubChem CID62675949
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Namemethyl (2S)-3-methyl-2-[(2-piperidin-3-ylacetyl)amino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)CC1CCCNC1)C(C)C
InChIInChI=1S/C13H24N2O3/c1-9(2)12(13(17)18-3)15-11(16)7-10-5-4-6-14-8-10/h9-10,12,14H,4-8H2,1-3H3,(H,15,16)/t10?,12-/m0/s1
InChIKeyKWYLZWCQHYYWBP-KFJBMODSSA-N
XLogP0.69
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-2-(3-piperidin-3-ylpropanoylamino)butanamide
CID 106345005
N-(2-methylpropoxy)-2-piperidin-3-ylacetamide
CID 82722311
methyl (2S)-3-methyl-2-[(2-piperidin-4-ylsulfanylacetyl)amino]butanoate
CID 104940371
methyl (2S)-2-(piperidin-3-ylmethylamino)propanoate
CID 80554034
N-(2-methoxyethoxy)-2-piperidin-3-ylacetamide
CID 82722940
N-ethyl-2-[(2-piperidin-3-ylacetyl)amino]propanamide
CID 62691243
tert-butyl (2R)-2-[(2-cyclopentylacetyl)amino]-3-methylbutanoate
CID 81003942
2-cyclobutyl-N-(1-piperidin-3-ylethyl)acetamide
CID 103806063
3-methyl-2-(3-methylbutanoylamino)-N-(piperidin-3-ylmethyl)butanamide
CID 119464375
N-(2-hydroxypropyl)-2-piperidin-3-ylacetamide
CID 62674871
methyl 2-piperidin-3-ylacetate;dihydrochloride
CID 141033576
2-cycloheptyl-N-(1-piperidin-3-ylethyl)acetamide
CID 115736930

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-[(2-piperidin-3-ylacetyl)amino]butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-[(2-piperidin-3-ylacetyl)amino]butanoate (CID 62675949) is methyl (2S)-3-methyl-2-[(2-piperidin-3-ylacetyl)amino]butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-[(2-piperidin-3-ylacetyl)amino]butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-[(2-piperidin-3-ylacetyl)amino]butanoate is COC(=O)[C@@H](NC(=O)CC1CCCNC1)C(C)C.
What is the InChIKey of methyl (2S)-3-methyl-2-[(2-piperidin-3-ylacetyl)amino]butanoate?
The InChIKey is KWYLZWCQHYYWBP-KFJBMODSSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-9(2)12(13(17)18-3)15-11(16)7-10-5-4-6-14-8-10/h9-10,12,14H,4-8H2,1-3H3,(H,15,16)/t10?,12-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-[(2-piperidin-3-ylacetyl)amino]butanoate?
methyl (2S)-3-methyl-2-[(2-piperidin-3-ylacetyl)amino]butanoate has a molecular weight of 256.35 g/mol, XLogP of 0.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-[(2-piperidin-3-ylacetyl)amino]butanoate is sourced from PubChem (CID 62675949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).