tert-butyl 3-[4-[2-(dimethylamino)ethyl]cyclohexa-1,5-dien-1-yl]oxy-2-hydroxypropanoate

C17H29NO4 — CID 141088009

IUPACtert-butyl 3-[4-[2-(dimethylamino)ethyl]cyclohexa-1,5-dien-1-yl]oxy-2-hydroxypropanoate
SMILESCN(C)CCC1C=CC(OCC(O)C(=O)OC(C)(C)C)=CC1
InChIInChI=1S/C17H29NO4/c1-17(2,3)22-16(20)15(19)12-21-14-8-6-13(7-9-14)10-11-18(4)5/h6,8-9,13,15,19H,7,10-12H2,1-5H3
InChIKeyIWNXODFDQUJJKG-UHFFFAOYSA-N
MW311.42 g/mol
LogP2.12
Rot. Bonds7

About tert-butyl 3-[4-[2-(dimethylamino)ethyl]cyclohexa-1,5-dien-1-yl]oxy-2-hydroxypropanoate

tert-butyl 3-[4-[2-(dimethylamino)ethyl]cyclohexa-1,5-dien-1-yl]oxy-2-hydroxypropanoate (PubChem CID 141088009) has the molecular formula C17H29NO4 and a molecular weight of 311.42 g/mol. Its IUPAC name is tert-butyl 3-[4-[2-(dimethylamino)ethyl]cyclohexa-1,5-dien-1-yl]oxy-2-hydroxypropanoate.

Molecular Properties

Compound Nametert-butyl 3-[4-[2-(dimethylamino)ethyl]cyclohexa-1,5-dien-1-yl]oxy-2-hydroxypropanoate
PubChem CID141088009
Molecular FormulaC17H29NO4
Molecular Weight311.42 g/mol
Exact Mass311.21
IUPAC Nametert-butyl 3-[4-[2-(dimethylamino)ethyl]cyclohexa-1,5-dien-1-yl]oxy-2-hydroxypropanoate
SMILESCN(C)CCC1C=CC(OCC(O)C(=O)OC(C)(C)C)=CC1
InChIInChI=1S/C17H29NO4/c1-17(2,3)22-16(20)15(19)12-21-14-8-6-13(7-9-14)10-11-18(4)5/h6,8-9,13,15,19H,7,10-12H2,1-5H3
InChIKeyIWNXODFDQUJJKG-UHFFFAOYSA-N
XLogP2.12
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.42
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[2-(dimethylamino)ethyl]cyclohexa-1,5-dien-1-yl]oxy-2-hydroxypropanoate?
The IUPAC name of tert-butyl 3-[4-[2-(dimethylamino)ethyl]cyclohexa-1,5-dien-1-yl]oxy-2-hydroxypropanoate (CID 141088009) is tert-butyl 3-[4-[2-(dimethylamino)ethyl]cyclohexa-1,5-dien-1-yl]oxy-2-hydroxypropanoate.
What is the SMILES notation for tert-butyl 3-[4-[2-(dimethylamino)ethyl]cyclohexa-1,5-dien-1-yl]oxy-2-hydroxypropanoate?
The canonical SMILES for tert-butyl 3-[4-[2-(dimethylamino)ethyl]cyclohexa-1,5-dien-1-yl]oxy-2-hydroxypropanoate is CN(C)CCC1C=CC(OCC(O)C(=O)OC(C)(C)C)=CC1.
What is the InChIKey of tert-butyl 3-[4-[2-(dimethylamino)ethyl]cyclohexa-1,5-dien-1-yl]oxy-2-hydroxypropanoate?
The InChIKey is IWNXODFDQUJJKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO4/c1-17(2,3)22-16(20)15(19)12-21-14-8-6-13(7-9-14)10-11-18(4)5/h6,8-9,13,15,19H,7,10-12H2,1-5H3.
What are the key properties of tert-butyl 3-[4-[2-(dimethylamino)ethyl]cyclohexa-1,5-dien-1-yl]oxy-2-hydroxypropanoate?
tert-butyl 3-[4-[2-(dimethylamino)ethyl]cyclohexa-1,5-dien-1-yl]oxy-2-hydroxypropanoate has a molecular weight of 311.42 g/mol, XLogP of 2.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[2-(dimethylamino)ethyl]cyclohexa-1,5-dien-1-yl]oxy-2-hydroxypropanoate is sourced from PubChem (CID 141088009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).