tert-butyl 2-[[(3-methoxy-3-oxopropyl)amino]methyl]piperidine-1-carboxylate

C15H28N2O4 — CID 106633105

IUPACtert-butyl 2-[[(3-methoxy-3-oxopropyl)amino]methyl]piperidine-1-carboxylate
SMILESCOC(=O)CCNCC1CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H28N2O4/c1-15(2,3)21-14(19)17-10-6-5-7-12(17)11-16-9-8-13(18)20-4/h12,16H,5-11H2,1-4H3
InChIKeyXXDUFBFRUZLTAM-UHFFFAOYSA-N
MW300.40 g/mol
LogP1.93
Rot. Bonds5

About tert-butyl 2-[[(3-methoxy-3-oxopropyl)amino]methyl]piperidine-1-carboxylate

tert-butyl 2-[[(3-methoxy-3-oxopropyl)amino]methyl]piperidine-1-carboxylate (PubChem CID 106633105) has the molecular formula C15H28N2O4 and a molecular weight of 300.40 g/mol. Its IUPAC name is tert-butyl 2-[[(3-methoxy-3-oxopropyl)amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[(3-methoxy-3-oxopropyl)amino]methyl]piperidine-1-carboxylate
PubChem CID106633105
Molecular FormulaC15H28N2O4
Molecular Weight300.40 g/mol
Exact Mass300.20
IUPAC Nametert-butyl 2-[[(3-methoxy-3-oxopropyl)amino]methyl]piperidine-1-carboxylate
SMILESCOC(=O)CCNCC1CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H28N2O4/c1-15(2,3)21-14(19)17-10-6-5-7-12(17)11-16-9-8-13(18)20-4/h12,16H,5-11H2,1-4H3
InChIKeyXXDUFBFRUZLTAM-UHFFFAOYSA-N
XLogP1.93
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[(3-hydroxypropylamino)methyl]piperidine-1-carboxylate
CID 106633029
tert-butyl 2-[(3-methylbutylamino)methyl]piperidine-1-carboxylate
CID 106632857
tert-butyl 2-[[(4-ethoxy-4-oxobutyl)amino]methyl]piperidine-1-carboxylate
CID 106634004
tert-butyl (2R)-2-[(propan-2-ylamino)methyl]piperidine-1-carboxylate
CID 86329026
tert-butyl 2-[[3-(diethylamino)propylamino]methyl]piperidine-1-carboxylate
CID 106632886
tert-butyl 2-[[(5-amino-5-oxopentyl)amino]methyl]pyrrolidine-1-carboxylate
CID 106234160
tert-butyl 2-[(pent-4-ynylamino)methyl]pyrrolidine-1-carboxylate
CID 106220536
tert-butyl 2-[(tert-butylamino)methyl]piperidine-1-carboxylate
CID 106632784
tert-butyl 2-[(piperidin-4-ylmethylamino)methyl]piperidine-1-carboxylate
CID 107246835
tert-butyl 2-[(5-hydroxypentylamino)methyl]pyrrolidine-1-carboxylate
CID 107316734
tert-butyl 2-[(2-ethoxyethylamino)methyl]pyrrolidine-1-carboxylate
CID 106636992
tert-butyl 2-[[2-(diethylamino)ethylamino]methyl]pyrrolidine-1-carboxylate
CID 106636392

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(3-methoxy-3-oxopropyl)amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[(3-methoxy-3-oxopropyl)amino]methyl]piperidine-1-carboxylate (CID 106633105) is tert-butyl 2-[[(3-methoxy-3-oxopropyl)amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[(3-methoxy-3-oxopropyl)amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[(3-methoxy-3-oxopropyl)amino]methyl]piperidine-1-carboxylate is COC(=O)CCNCC1CCCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[(3-methoxy-3-oxopropyl)amino]methyl]piperidine-1-carboxylate?
The InChIKey is XXDUFBFRUZLTAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O4/c1-15(2,3)21-14(19)17-10-6-5-7-12(17)11-16-9-8-13(18)20-4/h12,16H,5-11H2,1-4H3.
What are the key properties of tert-butyl 2-[[(3-methoxy-3-oxopropyl)amino]methyl]piperidine-1-carboxylate?
tert-butyl 2-[[(3-methoxy-3-oxopropyl)amino]methyl]piperidine-1-carboxylate has a molecular weight of 300.40 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(3-methoxy-3-oxopropyl)amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 106633105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).