methyl (2S)-2-methyl-3-(2-piperidin-1-ylethylamino)propanoate

C12H24N2O2 — CID 94133680

IUPACmethyl (2S)-2-methyl-3-(2-piperidin-1-ylethylamino)propanoate
SMILESCOC(=O)[C@@H](C)CNCCN1CCCCC1
InChIInChI=1S/C12H24N2O2/c1-11(12(15)16-2)10-13-6-9-14-7-4-3-5-8-14/h11,13H,3-10H2,1-2H3/t11-/m0/s1
InChIKeyONPAOCJDMSHNKS-NSHDSACASA-N
MW228.34 g/mol
LogP0.87
Rot. Bonds6

About methyl (2S)-2-methyl-3-(2-piperidin-1-ylethylamino)propanoate

methyl (2S)-2-methyl-3-(2-piperidin-1-ylethylamino)propanoate (PubChem CID 94133680) has the molecular formula C12H24N2O2 and a molecular weight of 228.34 g/mol. Its IUPAC name is methyl (2S)-2-methyl-3-(2-piperidin-1-ylethylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-methyl-3-(2-piperidin-1-ylethylamino)propanoate
PubChem CID94133680
Molecular FormulaC12H24N2O2
Molecular Weight228.34 g/mol
Exact Mass228.18
IUPAC Namemethyl (2S)-2-methyl-3-(2-piperidin-1-ylethylamino)propanoate
SMILESCOC(=O)[C@@H](C)CNCCN1CCCCC1
InChIInChI=1S/C12H24N2O2/c1-11(12(15)16-2)10-13-6-9-14-7-4-3-5-8-14/h11,13H,3-10H2,1-2H3/t11-/m0/s1
InChIKeyONPAOCJDMSHNKS-NSHDSACASA-N
XLogP0.87
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 2-chloro-3-(2-pyrrolidin-1-ylethylamino)propanoate
CID 107914054
1-[2-(azepan-1-yl)ethylamino]propan-2-ol
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N-[2-(azocan-1-yl)ethyl]-2-methylpropan-1-amine
CID 62419801
methyl 2-phenyl-3-(2-pyrrolidin-1-ylethylamino)propanoate
CID 64561155
methyl 4-(azocan-1-yl)-2-(propan-2-ylamino)butanoate
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methyl 3-(2-hydroxyethylamino)-2-methylpropanoate
CID 43398406
2-methyl-3-(methylamino)-N-(2-piperidin-1-ylethyl)propanamide
CID 79201801
methyl (2R)-3-(cycloheptylmethylamino)-2-methylpropanoate
CID 129354214
methyl 2-cyclopropyl-2-(2-piperidin-1-ylethylamino)acetate
CID 103244360
2-methyl-3-pyrrolidin-1-yl-N-(2-pyrrolidin-1-ylethyl)propan-1-amine
CID 107911598
2-(2-piperidin-1-ylethylamino)acetamide
CID 60695664
2-propan-2-yl-N'-(2-pyrrolidin-1-ylethyl)propane-1,3-diamine
CID 107441168

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-methyl-3-(2-piperidin-1-ylethylamino)propanoate?
The IUPAC name of methyl (2S)-2-methyl-3-(2-piperidin-1-ylethylamino)propanoate (CID 94133680) is methyl (2S)-2-methyl-3-(2-piperidin-1-ylethylamino)propanoate.
What is the SMILES notation for methyl (2S)-2-methyl-3-(2-piperidin-1-ylethylamino)propanoate?
The canonical SMILES for methyl (2S)-2-methyl-3-(2-piperidin-1-ylethylamino)propanoate is COC(=O)[C@@H](C)CNCCN1CCCCC1.
What is the InChIKey of methyl (2S)-2-methyl-3-(2-piperidin-1-ylethylamino)propanoate?
The InChIKey is ONPAOCJDMSHNKS-NSHDSACASA-N. The full InChI is InChI=1S/C12H24N2O2/c1-11(12(15)16-2)10-13-6-9-14-7-4-3-5-8-14/h11,13H,3-10H2,1-2H3/t11-/m0/s1.
What are the key properties of methyl (2S)-2-methyl-3-(2-piperidin-1-ylethylamino)propanoate?
methyl (2S)-2-methyl-3-(2-piperidin-1-ylethylamino)propanoate has a molecular weight of 228.34 g/mol, XLogP of 0.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-methyl-3-(2-piperidin-1-ylethylamino)propanoate is sourced from PubChem (CID 94133680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).