methyl (2S)-3-methyl-2-(piperidin-2-ylmethylamino)butanoate

C12H24N2O2 — CID 106633362

IUPACmethyl (2S)-3-methyl-2-(piperidin-2-ylmethylamino)butanoate
SMILESCOC(=O)[C@@H](NCC1CCCCN1)C(C)C
InChIInChI=1S/C12H24N2O2/c1-9(2)11(12(15)16-3)14-8-10-6-4-5-7-13-10/h9-11,13-14H,4-8H2,1-3H3/t10?,11-/m0/s1
InChIKeyRFTQMSICXVOFSI-DTIOYNMSSA-N
MW228.34 g/mol
LogP0.92
Rot. Bonds5

About methyl (2S)-3-methyl-2-(piperidin-2-ylmethylamino)butanoate

methyl (2S)-3-methyl-2-(piperidin-2-ylmethylamino)butanoate (PubChem CID 106633362) has the molecular formula C12H24N2O2 and a molecular weight of 228.34 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-(piperidin-2-ylmethylamino)butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-(piperidin-2-ylmethylamino)butanoate
PubChem CID106633362
Molecular FormulaC12H24N2O2
Molecular Weight228.34 g/mol
Exact Mass228.18
IUPAC Namemethyl (2S)-3-methyl-2-(piperidin-2-ylmethylamino)butanoate
SMILESCOC(=O)[C@@H](NCC1CCCCN1)C(C)C
InChIInChI=1S/C12H24N2O2/c1-9(2)11(12(15)16-3)14-8-10-6-4-5-7-13-10/h9-11,13-14H,4-8H2,1-3H3/t10?,11-/m0/s1
InChIKeyRFTQMSICXVOFSI-DTIOYNMSSA-N
XLogP0.92
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-2-(piperidin-2-ylmethylamino)butanoic acid
CID 106633804
methyl 3-methyl-2-[(5-oxopyrrolidin-2-yl)methylamino]butanoate
CID 105357507
3-(piperidin-2-ylmethylamino)butanamide
CID 106634453
methyl 4-methyl-2-(pyrrolidin-2-ylmethylamino)pentanoate
CID 14048585
N-[[(2S)-piperidin-2-yl]methyl]propan-2-amine
CID 59332807
methyl 2-[1-(azepan-2-yl)propan-2-ylamino]-3-methylpentanoate
CID 79560878
N-(2-methoxyethyl)-2-(piperidin-2-ylmethylamino)propanamide
CID 106634334
methyl (2S)-3-methyl-2-[(1-methylpiperidin-2-yl)methylamino]butanoate
CID 55099753
methyl 3-methyl-2-(oxolan-2-ylmethylamino)butanoate
CID 43386449
1-methoxy-3-methyl-N-(pyrrolidin-2-ylmethyl)butan-2-amine
CID 106638615
tert-butyl N-[2-(piperidin-2-ylmethylamino)propyl]carbamate
CID 107248267
methyl (2S,3S)-3-methyl-2-[(2-pyrrolidin-2-ylacetyl)amino]pentanoate;hydrochloride
CID 119748439

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-(piperidin-2-ylmethylamino)butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-(piperidin-2-ylmethylamino)butanoate (CID 106633362) is methyl (2S)-3-methyl-2-(piperidin-2-ylmethylamino)butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-(piperidin-2-ylmethylamino)butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-(piperidin-2-ylmethylamino)butanoate is COC(=O)[C@@H](NCC1CCCCN1)C(C)C.
What is the InChIKey of methyl (2S)-3-methyl-2-(piperidin-2-ylmethylamino)butanoate?
The InChIKey is RFTQMSICXVOFSI-DTIOYNMSSA-N. The full InChI is InChI=1S/C12H24N2O2/c1-9(2)11(12(15)16-3)14-8-10-6-4-5-7-13-10/h9-11,13-14H,4-8H2,1-3H3/t10?,11-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-(piperidin-2-ylmethylamino)butanoate?
methyl (2S)-3-methyl-2-(piperidin-2-ylmethylamino)butanoate has a molecular weight of 228.34 g/mol, XLogP of 0.92, 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-(piperidin-2-ylmethylamino)butanoate is sourced from PubChem (CID 106633362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).