tert-butyl 2-[2-chloro-6-(2-methoxy-2-oxoethyl)cyclohexa-1,3-dien-1-yl]-1,4-oxazine-4-carboxylate

C18H22ClNO5 — CID 68610393

IUPACtert-butyl 2-[2-chloro-6-(2-methoxy-2-oxoethyl)cyclohexa-1,3-dien-1-yl]-1,4-oxazine-4-carboxylate
SMILESCOC(=O)CC1CC=CC(Cl)=C1C1=CN(C(=O)OC(C)(C)C)C=CO1
InChIInChI=1S/C18H22ClNO5/c1-18(2,3)25-17(22)20-8-9-24-14(11-20)16-12(10-15(21)23-4)6-5-7-13(16)19/h5,7-9,11-12H,6,10H2,1-4H3
InChIKeyOMVDYBHTXXNXLV-UHFFFAOYSA-N
MW367.83 g/mol
LogP4.20
Rot. Bonds3

About tert-butyl 2-[2-chloro-6-(2-methoxy-2-oxoethyl)cyclohexa-1,3-dien-1-yl]-1,4-oxazine-4-carboxylate

tert-butyl 2-[2-chloro-6-(2-methoxy-2-oxoethyl)cyclohexa-1,3-dien-1-yl]-1,4-oxazine-4-carboxylate (PubChem CID 68610393) has the molecular formula C18H22ClNO5 and a molecular weight of 367.83 g/mol. Its IUPAC name is tert-butyl 2-[2-chloro-6-(2-methoxy-2-oxoethyl)cyclohexa-1,3-dien-1-yl]-1,4-oxazine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-chloro-6-(2-methoxy-2-oxoethyl)cyclohexa-1,3-dien-1-yl]-1,4-oxazine-4-carboxylate
PubChem CID68610393
Molecular FormulaC18H22ClNO5
Molecular Weight367.83 g/mol
Exact Mass367.12
IUPAC Nametert-butyl 2-[2-chloro-6-(2-methoxy-2-oxoethyl)cyclohexa-1,3-dien-1-yl]-1,4-oxazine-4-carboxylate
SMILESCOC(=O)CC1CC=CC(Cl)=C1C1=CN(C(=O)OC(C)(C)C)C=CO1
InChIInChI=1S/C18H22ClNO5/c1-18(2,3)25-17(22)20-8-9-24-14(11-20)16-12(10-15(21)23-4)6-5-7-13(16)19/h5,7-9,11-12H,6,10H2,1-4H3
InChIKeyOMVDYBHTXXNXLV-UHFFFAOYSA-N
XLogP4.20
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.83
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-chloro-6-(2-methoxy-2-oxoethyl)cyclohexa-1,3-dien-1-yl]-1,4-oxazine-4-carboxylate?
The IUPAC name of tert-butyl 2-[2-chloro-6-(2-methoxy-2-oxoethyl)cyclohexa-1,3-dien-1-yl]-1,4-oxazine-4-carboxylate (CID 68610393) is tert-butyl 2-[2-chloro-6-(2-methoxy-2-oxoethyl)cyclohexa-1,3-dien-1-yl]-1,4-oxazine-4-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-chloro-6-(2-methoxy-2-oxoethyl)cyclohexa-1,3-dien-1-yl]-1,4-oxazine-4-carboxylate?
The canonical SMILES for tert-butyl 2-[2-chloro-6-(2-methoxy-2-oxoethyl)cyclohexa-1,3-dien-1-yl]-1,4-oxazine-4-carboxylate is COC(=O)CC1CC=CC(Cl)=C1C1=CN(C(=O)OC(C)(C)C)C=CO1.
What is the InChIKey of tert-butyl 2-[2-chloro-6-(2-methoxy-2-oxoethyl)cyclohexa-1,3-dien-1-yl]-1,4-oxazine-4-carboxylate?
The InChIKey is OMVDYBHTXXNXLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNO5/c1-18(2,3)25-17(22)20-8-9-24-14(11-20)16-12(10-15(21)23-4)6-5-7-13(16)19/h5,7-9,11-12H,6,10H2,1-4H3.
What are the key properties of tert-butyl 2-[2-chloro-6-(2-methoxy-2-oxoethyl)cyclohexa-1,3-dien-1-yl]-1,4-oxazine-4-carboxylate?
tert-butyl 2-[2-chloro-6-(2-methoxy-2-oxoethyl)cyclohexa-1,3-dien-1-yl]-1,4-oxazine-4-carboxylate has a molecular weight of 367.83 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-chloro-6-(2-methoxy-2-oxoethyl)cyclohexa-1,3-dien-1-yl]-1,4-oxazine-4-carboxylate is sourced from PubChem (CID 68610393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).