2-tert-butyl-2-(3H-inden-4-yloxymethyl)morpholine-4-carboxylic acid

C19H25NO4 — CID 67212944

IUPAC2-tert-butyl-2-(3H-inden-4-yloxymethyl)morpholine-4-carboxylic acid
SMILESCC(C)(C)C1(COc2cccc3c2CC=C3)CN(C(=O)O)CCO1
InChIInChI=1S/C19H25NO4/c1-18(2,3)19(12-20(17(21)22)10-11-24-19)13-23-16-9-5-7-14-6-4-8-15(14)16/h4-7,9H,8,10-13H2,1-3H3,(H,21,22)
InChIKeyJQKCTLWBDIUIIG-UHFFFAOYSA-N
MW331.41 g/mol
LogP3.43
Rot. Bonds3

About 2-tert-butyl-2-(3H-inden-4-yloxymethyl)morpholine-4-carboxylic acid

2-tert-butyl-2-(3H-inden-4-yloxymethyl)morpholine-4-carboxylic acid (PubChem CID 67212944) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is 2-tert-butyl-2-(3H-inden-4-yloxymethyl)morpholine-4-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-2-(3H-inden-4-yloxymethyl)morpholine-4-carboxylic acid
PubChem CID67212944
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Name2-tert-butyl-2-(3H-inden-4-yloxymethyl)morpholine-4-carboxylic acid
SMILESCC(C)(C)C1(COc2cccc3c2CC=C3)CN(C(=O)O)CCO1
InChIInChI=1S/C19H25NO4/c1-18(2,3)19(12-20(17(21)22)10-11-24-19)13-23-16-9-5-7-14-6-4-8-15(14)16/h4-7,9H,8,10-13H2,1-3H3,(H,21,22)
InChIKeyJQKCTLWBDIUIIG-UHFFFAOYSA-N
XLogP3.43
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-2-(3H-inden-4-yloxymethyl)morpholine-4-carboxylic acid?
The IUPAC name of 2-tert-butyl-2-(3H-inden-4-yloxymethyl)morpholine-4-carboxylic acid (CID 67212944) is 2-tert-butyl-2-(3H-inden-4-yloxymethyl)morpholine-4-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-2-(3H-inden-4-yloxymethyl)morpholine-4-carboxylic acid?
The canonical SMILES for 2-tert-butyl-2-(3H-inden-4-yloxymethyl)morpholine-4-carboxylic acid is CC(C)(C)C1(COc2cccc3c2CC=C3)CN(C(=O)O)CCO1.
What is the InChIKey of 2-tert-butyl-2-(3H-inden-4-yloxymethyl)morpholine-4-carboxylic acid?
The InChIKey is JQKCTLWBDIUIIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO4/c1-18(2,3)19(12-20(17(21)22)10-11-24-19)13-23-16-9-5-7-14-6-4-8-15(14)16/h4-7,9H,8,10-13H2,1-3H3,(H,21,22).
What are the key properties of 2-tert-butyl-2-(3H-inden-4-yloxymethyl)morpholine-4-carboxylic acid?
2-tert-butyl-2-(3H-inden-4-yloxymethyl)morpholine-4-carboxylic acid has a molecular weight of 331.41 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-2-(3H-inden-4-yloxymethyl)morpholine-4-carboxylic acid is sourced from PubChem (CID 67212944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).