tert-butyl 7-(1-ethoxy-5-methyl-1-oxohexan-3-yl)-2,3-dihydro-1,4-benzoxazine-4-carboxylate

C22H33NO5 — CID 54328901

IUPACtert-butyl 7-(1-ethoxy-5-methyl-1-oxohexan-3-yl)-2,3-dihydro-1,4-benzoxazine-4-carboxylate
SMILESCCOC(=O)CC(CC(C)C)c1ccc2c(c1)OCCN2C(=O)OC(C)(C)C
InChIInChI=1S/C22H33NO5/c1-7-26-20(24)14-17(12-15(2)3)16-8-9-18-19(13-16)27-11-10-23(18)21(25)28-22(4,5)6/h8-9,13,15,17H,7,10-12,14H2,1-6H3
InChIKeySWYAHIUNZGPTTO-UHFFFAOYSA-N
MW391.51 g/mol
LogP4.90
Rot. Bonds6

About tert-butyl 7-(1-ethoxy-5-methyl-1-oxohexan-3-yl)-2,3-dihydro-1,4-benzoxazine-4-carboxylate

tert-butyl 7-(1-ethoxy-5-methyl-1-oxohexan-3-yl)-2,3-dihydro-1,4-benzoxazine-4-carboxylate (PubChem CID 54328901) has the molecular formula C22H33NO5 and a molecular weight of 391.51 g/mol. Its IUPAC name is tert-butyl 7-(1-ethoxy-5-methyl-1-oxohexan-3-yl)-2,3-dihydro-1,4-benzoxazine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(1-ethoxy-5-methyl-1-oxohexan-3-yl)-2,3-dihydro-1,4-benzoxazine-4-carboxylate
PubChem CID54328901
Molecular FormulaC22H33NO5
Molecular Weight391.51 g/mol
Exact Mass391.24
IUPAC Nametert-butyl 7-(1-ethoxy-5-methyl-1-oxohexan-3-yl)-2,3-dihydro-1,4-benzoxazine-4-carboxylate
SMILESCCOC(=O)CC(CC(C)C)c1ccc2c(c1)OCCN2C(=O)OC(C)(C)C
InChIInChI=1S/C22H33NO5/c1-7-26-20(24)14-17(12-15(2)3)16-8-9-18-19(13-16)27-11-10-23(18)21(25)28-22(4,5)6/h8-9,13,15,17H,7,10-12,14H2,1-6H3
InChIKeySWYAHIUNZGPTTO-UHFFFAOYSA-N
XLogP4.90
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 7-(1-ethoxy-5-methyl-1-oxohexan-3-yl)-2,3-dihydro-1,4-benzoxazine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[4-[4-(Phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid
CID 58064355
2-[4-[4-[3-Methyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid
CID 58064386
2-[4-[4-[4-[(2-Ethylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid
CID 58064440
2-[4-[4-[2-Methyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid
CID 58064480
2-[4-[4-[4-(Phenylcarbamoyl)-2-propyl-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid
CID 58064510
2-[4-[4-[4-(Phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]propanoic acid
CID 58064515
2-[4-[4-[2-Ethyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid
CID 58064531
2-[4-[4-[4-(Phenylcarbamoyl)-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid
CID 58064553
4-(2-Piperidin-1-ylethyl)-7-propyl-1,4-benzoxazin-3-one
CID 59630032
US10676458, Example 20
CID 141642091
2-[4-[4-[(2R)-2-methyl-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid
CID 90644592
2-[4-[4-[4-(Heptylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-7-yl]phenyl]cyclohexyl]acetic acid
CID 90644593

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(1-ethoxy-5-methyl-1-oxohexan-3-yl)-2,3-dihydro-1,4-benzoxazine-4-carboxylate?
The IUPAC name of tert-butyl 7-(1-ethoxy-5-methyl-1-oxohexan-3-yl)-2,3-dihydro-1,4-benzoxazine-4-carboxylate (CID 54328901) is tert-butyl 7-(1-ethoxy-5-methyl-1-oxohexan-3-yl)-2,3-dihydro-1,4-benzoxazine-4-carboxylate.
What is the SMILES notation for tert-butyl 7-(1-ethoxy-5-methyl-1-oxohexan-3-yl)-2,3-dihydro-1,4-benzoxazine-4-carboxylate?
The canonical SMILES for tert-butyl 7-(1-ethoxy-5-methyl-1-oxohexan-3-yl)-2,3-dihydro-1,4-benzoxazine-4-carboxylate is CCOC(=O)CC(CC(C)C)c1ccc2c(c1)OCCN2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 7-(1-ethoxy-5-methyl-1-oxohexan-3-yl)-2,3-dihydro-1,4-benzoxazine-4-carboxylate?
The InChIKey is SWYAHIUNZGPTTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO5/c1-7-26-20(24)14-17(12-15(2)3)16-8-9-18-19(13-16)27-11-10-23(18)21(25)28-22(4,5)6/h8-9,13,15,17H,7,10-12,14H2,1-6H3.
What are the key properties of tert-butyl 7-(1-ethoxy-5-methyl-1-oxohexan-3-yl)-2,3-dihydro-1,4-benzoxazine-4-carboxylate?
tert-butyl 7-(1-ethoxy-5-methyl-1-oxohexan-3-yl)-2,3-dihydro-1,4-benzoxazine-4-carboxylate has a molecular weight of 391.51 g/mol, XLogP of 4.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(1-ethoxy-5-methyl-1-oxohexan-3-yl)-2,3-dihydro-1,4-benzoxazine-4-carboxylate is sourced from PubChem (CID 54328901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).