tert-butyl 3-[(1-methylpiperidin-3-yl)methylamino]propanoate

C14H28N2O2 — CID 103244424

IUPACtert-butyl 3-[(1-methylpiperidin-3-yl)methylamino]propanoate
SMILESCN1CCCC(CNCCC(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H28N2O2/c1-14(2,3)18-13(17)7-8-15-10-12-6-5-9-16(4)11-12/h12,15H,5-11H2,1-4H3
InChIKeyAKJSUJHSVVJZNV-UHFFFAOYSA-N
MW256.39 g/mol
LogP1.65
Rot. Bonds5

About tert-butyl 3-[(1-methylpiperidin-3-yl)methylamino]propanoate

tert-butyl 3-[(1-methylpiperidin-3-yl)methylamino]propanoate (PubChem CID 103244424) has the molecular formula C14H28N2O2 and a molecular weight of 256.39 g/mol. Its IUPAC name is tert-butyl 3-[(1-methylpiperidin-3-yl)methylamino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[(1-methylpiperidin-3-yl)methylamino]propanoate
PubChem CID103244424
Molecular FormulaC14H28N2O2
Molecular Weight256.39 g/mol
Exact Mass256.22
IUPAC Nametert-butyl 3-[(1-methylpiperidin-3-yl)methylamino]propanoate
SMILESCN1CCCC(CNCCC(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H28N2O2/c1-14(2,3)18-13(17)7-8-15-10-12-6-5-9-16(4)11-12/h12,15H,5-11H2,1-4H3
InChIKeyAKJSUJHSVVJZNV-UHFFFAOYSA-N
XLogP1.65
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 ≤ 51.65
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

tert-butyl N-[3-methyl-2-[[(1-methylpiperidin-3-yl)methylamino]methyl]butyl]carbamate
CID 107442090
3-[(1-methylpiperidin-3-yl)methylamino]-N-propylpropanamide
CID 62659462
N,N-diethyl-3-[(1-methylpiperidin-3-yl)methylamino]propanamide
CID 62658117
tert-butyl 3-[(2-methylcyclopentyl)methylamino]propanoate
CID 107419495
N-methyl-4-[(1-methylpiperidin-3-yl)methylamino]butanamide
CID 63892274
tert-butyl 3-(thiolan-3-ylmethylamino)propanoate
CID 107166442
tert-butyl (3R)-3-(propylaminomethyl)piperidine-1-carboxylate
CID 165463661
tert-butyl 2-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]acetate
CID 63241433
tert-butyl N-[4-methyl-2-[(1-methylpiperidin-3-yl)methylamino]pentyl]carbamate
CID 107252275
tert-butyl 4-[[(1-methylpyrrolidin-3-yl)methylamino]methyl]piperidine-1-carboxylate
CID 103730170
1-(1-methylpiperidin-3-yl)-N-[(1-methylpyrrolidin-3-yl)methyl]methanamine
CID 62659433
4-[(1-methylpyrrolidin-3-yl)methylamino]butan-2-one
CID 115235752

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(1-methylpiperidin-3-yl)methylamino]propanoate?
The IUPAC name of tert-butyl 3-[(1-methylpiperidin-3-yl)methylamino]propanoate (CID 103244424) is tert-butyl 3-[(1-methylpiperidin-3-yl)methylamino]propanoate.
What is the SMILES notation for tert-butyl 3-[(1-methylpiperidin-3-yl)methylamino]propanoate?
The canonical SMILES for tert-butyl 3-[(1-methylpiperidin-3-yl)methylamino]propanoate is CN1CCCC(CNCCC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[(1-methylpiperidin-3-yl)methylamino]propanoate?
The InChIKey is AKJSUJHSVVJZNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O2/c1-14(2,3)18-13(17)7-8-15-10-12-6-5-9-16(4)11-12/h12,15H,5-11H2,1-4H3.
What are the key properties of tert-butyl 3-[(1-methylpiperidin-3-yl)methylamino]propanoate?
tert-butyl 3-[(1-methylpiperidin-3-yl)methylamino]propanoate has a molecular weight of 256.39 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(1-methylpiperidin-3-yl)methylamino]propanoate is sourced from PubChem (CID 103244424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).