tert-butyl 3-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]propanoate

C14H27NO4 — CID 10945622

IUPACtert-butyl 3-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]propanoate
SMILESCC(C)(C)OC(=O)CCNCCC(=O)OC(C)(C)C
InChIInChI=1S/C14H27NO4/c1-13(2,3)18-11(16)7-9-15-10-8-12(17)19-14(4,5)6/h15H,7-10H2,1-6H3
InChIKeyKCTOWZYKZDFZMQ-UHFFFAOYSA-N
MW273.37 g/mol
LogP2.04
Rot. Bonds6

About tert-butyl 3-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]propanoate

tert-butyl 3-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]propanoate (PubChem CID 10945622) has the molecular formula C14H27NO4 and a molecular weight of 273.37 g/mol. Its IUPAC name is tert-butyl 3-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]propanoate
PubChem CID10945622
Molecular FormulaC14H27NO4
Molecular Weight273.37 g/mol
Exact Mass273.19
IUPAC Nametert-butyl 3-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]propanoate
SMILESCC(C)(C)OC(=O)CCNCCC(=O)OC(C)(C)C
InChIInChI=1S/C14H27NO4/c1-13(2,3)18-11(16)7-9-15-10-8-12(17)19-14(4,5)6/h15H,7-10H2,1-6H3
InChIKeyKCTOWZYKZDFZMQ-UHFFFAOYSA-N
XLogP2.04
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.37
LogP ≤ 52.04
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]propanoate?
The IUPAC name of tert-butyl 3-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]propanoate (CID 10945622) is tert-butyl 3-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]propanoate.
What is the SMILES notation for tert-butyl 3-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]propanoate?
The canonical SMILES for tert-butyl 3-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]propanoate is CC(C)(C)OC(=O)CCNCCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]propanoate?
The InChIKey is KCTOWZYKZDFZMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO4/c1-13(2,3)18-11(16)7-9-15-10-8-12(17)19-14(4,5)6/h15H,7-10H2,1-6H3.
What are the key properties of tert-butyl 3-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]propanoate?
tert-butyl 3-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]propanoate has a molecular weight of 273.37 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]propanoate is sourced from PubChem (CID 10945622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).