1-[3-(7-tert-butyl-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)phenyl]azetidine-3-carboxylic acid

C24H30N2O3 — CID 118325058

IUPAC1-[3-(7-tert-butyl-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)phenyl]azetidine-3-carboxylic acid
SMILESCC1(C)CN(c2cccc(N3CC(C(=O)O)C3)c2)c2ccc(C(C)(C)C)cc2O1
InChIInChI=1S/C24H30N2O3/c1-23(2,3)17-9-10-20-21(11-17)29-24(4,5)15-26(20)19-8-6-7-18(12-19)25-13-16(14-25)22(27)28/h6-12,16H,13-15H2,1-5H3,(H,27,28)
InChIKeyZRGSFWWCBSIRMX-UHFFFAOYSA-N
MW394.52 g/mol
LogP4.81
Rot. Bonds3

About 1-[3-(7-tert-butyl-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)phenyl]azetidine-3-carboxylic acid

1-[3-(7-tert-butyl-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)phenyl]azetidine-3-carboxylic acid (PubChem CID 118325058) has the molecular formula C24H30N2O3 and a molecular weight of 394.52 g/mol. Its IUPAC name is 1-[3-(7-tert-butyl-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)phenyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-(7-tert-butyl-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)phenyl]azetidine-3-carboxylic acid
PubChem CID118325058
Molecular FormulaC24H30N2O3
Molecular Weight394.52 g/mol
Exact Mass394.23
IUPAC Name1-[3-(7-tert-butyl-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)phenyl]azetidine-3-carboxylic acid
SMILESCC1(C)CN(c2cccc(N3CC(C(=O)O)C3)c2)c2ccc(C(C)(C)C)cc2O1
InChIInChI=1S/C24H30N2O3/c1-23(2,3)17-9-10-20-21(11-17)29-24(4,5)15-26(20)19-8-6-7-18(12-19)25-13-16(14-25)22(27)28/h6-12,16H,13-15H2,1-5H3,(H,27,28)
InChIKeyZRGSFWWCBSIRMX-UHFFFAOYSA-N
XLogP4.81
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(7-tert-butyl-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)phenyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[3-(7-tert-butyl-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)phenyl]azetidine-3-carboxylic acid (CID 118325058) is 1-[3-(7-tert-butyl-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)phenyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-(7-tert-butyl-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)phenyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[3-(7-tert-butyl-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)phenyl]azetidine-3-carboxylic acid is CC1(C)CN(c2cccc(N3CC(C(=O)O)C3)c2)c2ccc(C(C)(C)C)cc2O1.
What is the InChIKey of 1-[3-(7-tert-butyl-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)phenyl]azetidine-3-carboxylic acid?
The InChIKey is ZRGSFWWCBSIRMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O3/c1-23(2,3)17-9-10-20-21(11-17)29-24(4,5)15-26(20)19-8-6-7-18(12-19)25-13-16(14-25)22(27)28/h6-12,16H,13-15H2,1-5H3,(H,27,28).
What are the key properties of 1-[3-(7-tert-butyl-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)phenyl]azetidine-3-carboxylic acid?
1-[3-(7-tert-butyl-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)phenyl]azetidine-3-carboxylic acid has a molecular weight of 394.52 g/mol, XLogP of 4.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(7-tert-butyl-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)phenyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 118325058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).