2-(6-tert-butyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-4-yl)propanoic acid

C18H27NO3 — CID 82142611

IUPAC2-(6-tert-butyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-4-yl)propanoic acid
SMILESCC(C)C1CN(C(C)C(=O)O)c2cc(C(C)(C)C)ccc2O1
InChIInChI=1S/C18H27NO3/c1-11(2)16-10-19(12(3)17(20)21)14-9-13(18(4,5)6)7-8-15(14)22-16/h7-9,11-12,16H,10H2,1-6H3,(H,20,21)
InChIKeySEBQKJZXBKJKSX-UHFFFAOYSA-N
MW305.42 g/mol
LogP3.68
Rot. Bonds3

About 2-(6-tert-butyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-4-yl)propanoic acid

2-(6-tert-butyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-4-yl)propanoic acid (PubChem CID 82142611) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is 2-(6-tert-butyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-4-yl)propanoic acid.

Molecular Properties

Compound Name2-(6-tert-butyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-4-yl)propanoic acid
PubChem CID82142611
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Name2-(6-tert-butyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-4-yl)propanoic acid
SMILESCC(C)C1CN(C(C)C(=O)O)c2cc(C(C)(C)C)ccc2O1
InChIInChI=1S/C18H27NO3/c1-11(2)16-10-19(12(3)17(20)21)14-9-13(18(4,5)6)7-8-15(14)22-16/h7-9,11-12,16H,10H2,1-6H3,(H,20,21)
InChIKeySEBQKJZXBKJKSX-UHFFFAOYSA-N
XLogP3.68
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(6-tert-butyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-4-yl)propanoic acid with MolForge

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Related Compounds

2-(6-tert-butyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-amine
CID 82142986
2-(6-tert-butyl-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)propanoic acid
CID 82142614
6-tert-butyl-2-propan-2-yl-3,4-dihydro-2H-chromene
CID 168743383
2-(5-amino-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-4-yl)butanoic acid
CID 82345860
2-(6-tert-butyl-2-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)acetic acid
CID 82142560
2-(6-ethyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-4-yl)acetic acid
CID 82142565
2-[2,6-di(propan-2-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-amine
CID 82142993
(2S)-6-tert-butyl-N-[(2R)-3-methylbutan-2-yl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100569407
(2R)-4-(benzenesulfonyl)-6-tert-butyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 92732746
1-(4-acetyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-3-aminopropan-1-one
CID 82340565
3-[(4-methyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]propanoic acid
CID 82355041
2-[(4-propanoyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfanyl]acetic acid
CID 82355284

Frequently Asked Questions

What is the IUPAC name of 2-(6-tert-butyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-4-yl)propanoic acid?
The IUPAC name of 2-(6-tert-butyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-4-yl)propanoic acid (CID 82142611) is 2-(6-tert-butyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-4-yl)propanoic acid.
What is the SMILES notation for 2-(6-tert-butyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-4-yl)propanoic acid?
The canonical SMILES for 2-(6-tert-butyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-4-yl)propanoic acid is CC(C)C1CN(C(C)C(=O)O)c2cc(C(C)(C)C)ccc2O1.
What is the InChIKey of 2-(6-tert-butyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-4-yl)propanoic acid?
The InChIKey is SEBQKJZXBKJKSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3/c1-11(2)16-10-19(12(3)17(20)21)14-9-13(18(4,5)6)7-8-15(14)22-16/h7-9,11-12,16H,10H2,1-6H3,(H,20,21).
What are the key properties of 2-(6-tert-butyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-4-yl)propanoic acid?
2-(6-tert-butyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-4-yl)propanoic acid has a molecular weight of 305.42 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-tert-butyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-4-yl)propanoic acid is sourced from PubChem (CID 82142611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).