tert-butyl 2-[(3-hydroxypropylamino)methyl]piperidine-1-carboxylate

C14H28N2O3 — CID 106633029

IUPACtert-butyl 2-[(3-hydroxypropylamino)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1CNCCCO
InChIInChI=1S/C14H28N2O3/c1-14(2,3)19-13(18)16-9-5-4-7-12(16)11-15-8-6-10-17/h12,15,17H,4-11H2,1-3H3
InChIKeyUCMLFWPDIYRRJE-UHFFFAOYSA-N
MW272.39 g/mol
LogP1.75
Rot. Bonds5

About tert-butyl 2-[(3-hydroxypropylamino)methyl]piperidine-1-carboxylate

tert-butyl 2-[(3-hydroxypropylamino)methyl]piperidine-1-carboxylate (PubChem CID 106633029) has the molecular formula C14H28N2O3 and a molecular weight of 272.39 g/mol. Its IUPAC name is tert-butyl 2-[(3-hydroxypropylamino)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(3-hydroxypropylamino)methyl]piperidine-1-carboxylate
PubChem CID106633029
Molecular FormulaC14H28N2O3
Molecular Weight272.39 g/mol
Exact Mass272.21
IUPAC Nametert-butyl 2-[(3-hydroxypropylamino)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1CNCCCO
InChIInChI=1S/C14H28N2O3/c1-14(2,3)19-13(18)16-9-5-4-7-12(16)11-15-8-6-10-17/h12,15,17H,4-11H2,1-3H3
InChIKeyUCMLFWPDIYRRJE-UHFFFAOYSA-N
XLogP1.75
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 51.75
H-Bond Donors ≤ 52
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 2-[(5-hydroxypentylamino)methyl]pyrrolidine-1-carboxylate
CID 107316734
tert-butyl 2-[[3-(diethylamino)propylamino]methyl]piperidine-1-carboxylate
CID 106632886
tert-butyl 2-[(pent-4-ynylamino)methyl]pyrrolidine-1-carboxylate
CID 106220536
tert-butyl 2-[(3-methylbutylamino)methyl]piperidine-1-carboxylate
CID 106632857
tert-butyl 2-[[(3-methoxy-3-oxopropyl)amino]methyl]piperidine-1-carboxylate
CID 106633105
tert-butyl 2-[[(4-ethoxy-4-oxobutyl)amino]methyl]piperidine-1-carboxylate
CID 106634004
tert-butyl 2-[[(5-amino-5-oxopentyl)amino]methyl]pyrrolidine-1-carboxylate
CID 106234160
tert-butyl 2-[[3-(methanesulfonamido)propylamino]methyl]pyrrolidine-1-carboxylate
CID 106333070
tert-butyl 2-[(tert-butylamino)methyl]piperidine-1-carboxylate
CID 106632784
tert-butyl 2-[(3-ethenoxypropylamino)methyl]pyrrolidine-1-carboxylate
CID 106636771
tert-butyl 2-[(piperidin-4-ylmethylamino)methyl]piperidine-1-carboxylate
CID 107246835
tert-butyl 2-[(3-imidazol-1-ylpropylamino)methyl]piperidine-1-carboxylate
CID 106633089

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3-hydroxypropylamino)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(3-hydroxypropylamino)methyl]piperidine-1-carboxylate (CID 106633029) is tert-butyl 2-[(3-hydroxypropylamino)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(3-hydroxypropylamino)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(3-hydroxypropylamino)methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC1CNCCCO.
What is the InChIKey of tert-butyl 2-[(3-hydroxypropylamino)methyl]piperidine-1-carboxylate?
The InChIKey is UCMLFWPDIYRRJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O3/c1-14(2,3)19-13(18)16-9-5-4-7-12(16)11-15-8-6-10-17/h12,15,17H,4-11H2,1-3H3.
What are the key properties of tert-butyl 2-[(3-hydroxypropylamino)methyl]piperidine-1-carboxylate?
tert-butyl 2-[(3-hydroxypropylamino)methyl]piperidine-1-carboxylate has a molecular weight of 272.39 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3-hydroxypropylamino)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 106633029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).