4-O-tert-butyl 2-O-ethyl 6-chloro-7-(diethylamino)-2,3-dihydro-1,4-benzoxazine-2,4-dicarboxylate

C20H29ClN2O5 — CID 59367834

IUPAC4-O-tert-butyl 2-O-ethyl 6-chloro-7-(diethylamino)-2,3-dihydro-1,4-benzoxazine-2,4-dicarboxylate
SMILESCCOC(=O)C1CN(C(=O)OC(C)(C)C)c2cc(Cl)c(N(CC)CC)cc2O1
InChIInChI=1S/C20H29ClN2O5/c1-7-22(8-2)14-11-16-15(10-13(14)21)23(19(25)28-20(4,5)6)12-17(27-16)18(24)26-9-3/h10-11,17H,7-9,12H2,1-6H3
InChIKeyCHZZVQDDWNGHBE-UHFFFAOYSA-N
MW412.91 g/mol
LogP4.25
Rot. Bonds5

About 4-O-tert-butyl 2-O-ethyl 6-chloro-7-(diethylamino)-2,3-dihydro-1,4-benzoxazine-2,4-dicarboxylate

4-O-tert-butyl 2-O-ethyl 6-chloro-7-(diethylamino)-2,3-dihydro-1,4-benzoxazine-2,4-dicarboxylate (PubChem CID 59367834) has the molecular formula C20H29ClN2O5 and a molecular weight of 412.91 g/mol. Its IUPAC name is 4-O-tert-butyl 2-O-ethyl 6-chloro-7-(diethylamino)-2,3-dihydro-1,4-benzoxazine-2,4-dicarboxylate.

Molecular Properties

Compound Name4-O-tert-butyl 2-O-ethyl 6-chloro-7-(diethylamino)-2,3-dihydro-1,4-benzoxazine-2,4-dicarboxylate
PubChem CID59367834
Molecular FormulaC20H29ClN2O5
Molecular Weight412.91 g/mol
Exact Mass412.18
IUPAC Name4-O-tert-butyl 2-O-ethyl 6-chloro-7-(diethylamino)-2,3-dihydro-1,4-benzoxazine-2,4-dicarboxylate
SMILESCCOC(=O)C1CN(C(=O)OC(C)(C)C)c2cc(Cl)c(N(CC)CC)cc2O1
InChIInChI=1S/C20H29ClN2O5/c1-7-22(8-2)14-11-16-15(10-13(14)21)23(19(25)28-20(4,5)6)12-17(27-16)18(24)26-9-3/h10-11,17H,7-9,12H2,1-6H3
InChIKeyCHZZVQDDWNGHBE-UHFFFAOYSA-N
XLogP4.25
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.91
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-O-tert-butyl 2-O-ethyl 6-chloro-7-(diethylamino)-2,3-dihydro-1,4-benzoxazine-2,4-dicarboxylate with MolForge

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Related Compounds

6-chloro-7-(diethylamino)-2,3-dihydro-1,4-benzoxazine-2,4-dicarboxylic acid
CID 91069361
7-butoxy-6-chloro-4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 70881768
ethyl 4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 13425083
ethyl 4-(2-methylpropanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 54450342
1-O-tert-butyl 3-O-ethyl (3S)-2-oxopyrrolidine-1,3-dicarboxylate
CID 92980910
ethyl (2S)-2-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-chlorophenyl]cyclopropane-1-carboxylate
CID 165133313
ethyl (2S)-4-benzyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 162859057
1-O-tert-butyl 3-O,4-O-diethyl (3S)-pyrrolidine-1,3,4-tricarboxylate
CID 91654881
tert-butyl 7-(2-amino-2-oxoethoxy)-6-chloro-2-[4-[(4-fluorophenyl)methyl]-4-methanimidoylpiperidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 91008329
tert-butyl (3S,4R)-3-amino-4-hydroxy-2-oxopyrrolidine-1-carboxylate
CID 151181116
tert-butyl 7-chloro-2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-phenylmethoxy-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 59367888
ethyl 5-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazole-3-carboxylate
CID 138857556

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 2-O-ethyl 6-chloro-7-(diethylamino)-2,3-dihydro-1,4-benzoxazine-2,4-dicarboxylate?
The IUPAC name of 4-O-tert-butyl 2-O-ethyl 6-chloro-7-(diethylamino)-2,3-dihydro-1,4-benzoxazine-2,4-dicarboxylate (CID 59367834) is 4-O-tert-butyl 2-O-ethyl 6-chloro-7-(diethylamino)-2,3-dihydro-1,4-benzoxazine-2,4-dicarboxylate.
What is the SMILES notation for 4-O-tert-butyl 2-O-ethyl 6-chloro-7-(diethylamino)-2,3-dihydro-1,4-benzoxazine-2,4-dicarboxylate?
The canonical SMILES for 4-O-tert-butyl 2-O-ethyl 6-chloro-7-(diethylamino)-2,3-dihydro-1,4-benzoxazine-2,4-dicarboxylate is CCOC(=O)C1CN(C(=O)OC(C)(C)C)c2cc(Cl)c(N(CC)CC)cc2O1.
What is the InChIKey of 4-O-tert-butyl 2-O-ethyl 6-chloro-7-(diethylamino)-2,3-dihydro-1,4-benzoxazine-2,4-dicarboxylate?
The InChIKey is CHZZVQDDWNGHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClN2O5/c1-7-22(8-2)14-11-16-15(10-13(14)21)23(19(25)28-20(4,5)6)12-17(27-16)18(24)26-9-3/h10-11,17H,7-9,12H2,1-6H3.
What are the key properties of 4-O-tert-butyl 2-O-ethyl 6-chloro-7-(diethylamino)-2,3-dihydro-1,4-benzoxazine-2,4-dicarboxylate?
4-O-tert-butyl 2-O-ethyl 6-chloro-7-(diethylamino)-2,3-dihydro-1,4-benzoxazine-2,4-dicarboxylate has a molecular weight of 412.91 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 2-O-ethyl 6-chloro-7-(diethylamino)-2,3-dihydro-1,4-benzoxazine-2,4-dicarboxylate is sourced from PubChem (CID 59367834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).