tert-butyl 2-[[(4-ethoxy-4-oxobutyl)amino]methyl]piperidine-1-carboxylate

C17H32N2O4 — CID 106634004

IUPACtert-butyl 2-[[(4-ethoxy-4-oxobutyl)amino]methyl]piperidine-1-carboxylate
SMILESCCOC(=O)CCCNCC1CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H32N2O4/c1-5-22-15(20)10-8-11-18-13-14-9-6-7-12-19(14)16(21)23-17(2,3)4/h14,18H,5-13H2,1-4H3
InChIKeyNMFHSVYBPZCSMS-UHFFFAOYSA-N
MW328.45 g/mol
LogP2.71
Rot. Bonds7

About tert-butyl 2-[[(4-ethoxy-4-oxobutyl)amino]methyl]piperidine-1-carboxylate

tert-butyl 2-[[(4-ethoxy-4-oxobutyl)amino]methyl]piperidine-1-carboxylate (PubChem CID 106634004) has the molecular formula C17H32N2O4 and a molecular weight of 328.45 g/mol. Its IUPAC name is tert-butyl 2-[[(4-ethoxy-4-oxobutyl)amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[(4-ethoxy-4-oxobutyl)amino]methyl]piperidine-1-carboxylate
PubChem CID106634004
Molecular FormulaC17H32N2O4
Molecular Weight328.45 g/mol
Exact Mass328.24
IUPAC Nametert-butyl 2-[[(4-ethoxy-4-oxobutyl)amino]methyl]piperidine-1-carboxylate
SMILESCCOC(=O)CCCNCC1CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H32N2O4/c1-5-22-15(20)10-8-11-18-13-14-9-6-7-12-19(14)16(21)23-17(2,3)4/h14,18H,5-13H2,1-4H3
InChIKeyNMFHSVYBPZCSMS-UHFFFAOYSA-N
XLogP2.71
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 52.71
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-methoxy-3-oxopropyl)amino]methyl]piperidine-1-carboxylate
CID 106633105
tert-butyl (2S)-2-(3-ethoxy-3-oxopropyl)piperidine-1-carboxylate
CID 86313536
tert-butyl 2-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate
CID 14105087
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 (2R)-2-(4-ethoxy-4-oxobutyl)pyrrolidine-1-carboxylate
CID 162409838
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-[(5-hydroxypentylamino)methyl]pyrrolidine-1-carboxylate
CID 107316734
tert-butyl 2-[(2-ethoxyethylamino)methyl]pyrrolidine-1-carboxylate
CID 106636992
tert-butyl (2R)-2-(2-hydrazinyl-2-oxoethyl)piperidine-1-carboxylate
CID 126582665

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(4-ethoxy-4-oxobutyl)amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[(4-ethoxy-4-oxobutyl)amino]methyl]piperidine-1-carboxylate (CID 106634004) is tert-butyl 2-[[(4-ethoxy-4-oxobutyl)amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[(4-ethoxy-4-oxobutyl)amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[(4-ethoxy-4-oxobutyl)amino]methyl]piperidine-1-carboxylate is CCOC(=O)CCCNCC1CCCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[(4-ethoxy-4-oxobutyl)amino]methyl]piperidine-1-carboxylate?
The InChIKey is NMFHSVYBPZCSMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O4/c1-5-22-15(20)10-8-11-18-13-14-9-6-7-12-19(14)16(21)23-17(2,3)4/h14,18H,5-13H2,1-4H3.
What are the key properties of tert-butyl 2-[[(4-ethoxy-4-oxobutyl)amino]methyl]piperidine-1-carboxylate?
tert-butyl 2-[[(4-ethoxy-4-oxobutyl)amino]methyl]piperidine-1-carboxylate has a molecular weight of 328.45 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(4-ethoxy-4-oxobutyl)amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 106634004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).