tert-butyl 5-oxo-5-[2-[2-(2-oxoethoxy)ethoxy]ethylamino]pentanoate

C15H27NO6 — CID 156645994

IUPACtert-butyl 5-oxo-5-[2-[2-(2-oxoethoxy)ethoxy]ethylamino]pentanoate
SMILESCC(C)(C)OC(=O)CCCC(=O)NCCOCCOCC=O
InChIInChI=1S/C15H27NO6/c1-15(2,3)22-14(19)6-4-5-13(18)16-7-9-20-11-12-21-10-8-17/h8H,4-7,9-12H2,1-3H3,(H,16,18)
InChIKeyPMQORSHNUJNHKP-UHFFFAOYSA-N
MW317.38 g/mol
LogP0.85
Rot. Bonds12

About tert-butyl 5-oxo-5-[2-[2-(2-oxoethoxy)ethoxy]ethylamino]pentanoate

tert-butyl 5-oxo-5-[2-[2-(2-oxoethoxy)ethoxy]ethylamino]pentanoate (PubChem CID 156645994) has the molecular formula C15H27NO6 and a molecular weight of 317.38 g/mol. Its IUPAC name is tert-butyl 5-oxo-5-[2-[2-(2-oxoethoxy)ethoxy]ethylamino]pentanoate.

Molecular Properties

Compound Nametert-butyl 5-oxo-5-[2-[2-(2-oxoethoxy)ethoxy]ethylamino]pentanoate
PubChem CID156645994
Molecular FormulaC15H27NO6
Molecular Weight317.38 g/mol
Exact Mass317.18
IUPAC Nametert-butyl 5-oxo-5-[2-[2-(2-oxoethoxy)ethoxy]ethylamino]pentanoate
SMILESCC(C)(C)OC(=O)CCCC(=O)NCCOCCOCC=O
InChIInChI=1S/C15H27NO6/c1-15(2,3)22-14(19)6-4-5-13(18)16-7-9-20-11-12-21-10-8-17/h8H,4-7,9-12H2,1-3H3,(H,16,18)
InChIKeyPMQORSHNUJNHKP-UHFFFAOYSA-N
XLogP0.85
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 20-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethylamino]-20-oxoicosanoate
CID 167312672
tert-butyl 14-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-14-oxotetradecanoate
CID 139593577
tert-butyl 3-[2-(2-oxoethoxy)ethoxy]propanoate
CID 90134163
5-oxo-5-[2-[2-(2-oxoethoxy)ethoxy]ethylamino]pentanoic acid
CID 144843622
tert-butyl 20-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-20-oxoicosanoate
CID 167312669
tert-butyl 3-[2-[2-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 90123742
N-[2-[2-[2-[2-[2-(2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-sulfanylpropanamide
CID 57182546
N-[2-[2-[2-(2-oxoethoxy)ethoxy]ethoxy]ethyl]propanamide
CID 163401026
tert-butyl 5-(ethylamino)-5-oxopentanoate
CID 145414661
tert-butyl 3-[2-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethoxy]propanoate
CID 123132148
tert-butyl 4-[2-[2-[2-[2-[2-[2-(hydroxymethylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoate
CID 174777840
4-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid
CID 167337700

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-oxo-5-[2-[2-(2-oxoethoxy)ethoxy]ethylamino]pentanoate?
The IUPAC name of tert-butyl 5-oxo-5-[2-[2-(2-oxoethoxy)ethoxy]ethylamino]pentanoate (CID 156645994) is tert-butyl 5-oxo-5-[2-[2-(2-oxoethoxy)ethoxy]ethylamino]pentanoate.
What is the SMILES notation for tert-butyl 5-oxo-5-[2-[2-(2-oxoethoxy)ethoxy]ethylamino]pentanoate?
The canonical SMILES for tert-butyl 5-oxo-5-[2-[2-(2-oxoethoxy)ethoxy]ethylamino]pentanoate is CC(C)(C)OC(=O)CCCC(=O)NCCOCCOCC=O.
What is the InChIKey of tert-butyl 5-oxo-5-[2-[2-(2-oxoethoxy)ethoxy]ethylamino]pentanoate?
The InChIKey is PMQORSHNUJNHKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO6/c1-15(2,3)22-14(19)6-4-5-13(18)16-7-9-20-11-12-21-10-8-17/h8H,4-7,9-12H2,1-3H3,(H,16,18).
What are the key properties of tert-butyl 5-oxo-5-[2-[2-(2-oxoethoxy)ethoxy]ethylamino]pentanoate?
tert-butyl 5-oxo-5-[2-[2-(2-oxoethoxy)ethoxy]ethylamino]pentanoate has a molecular weight of 317.38 g/mol, XLogP of 0.85, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-oxo-5-[2-[2-(2-oxoethoxy)ethoxy]ethylamino]pentanoate is sourced from PubChem (CID 156645994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).