2-[(2R)-6-(2-methoxy-2-oxoethyl)-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl cyclohexanecarboxylate

C20H25NO6 — CID 7081543

IUPAC2-[(2R)-6-(2-methoxy-2-oxoethyl)-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl cyclohexanecarboxylate
SMILESCOC(=O)Cc1ccc2c(c1)NC(=O)[C@@H](CCOC(=O)C1CCCCC1)O2
InChIInChI=1S/C20H25NO6/c1-25-18(22)12-13-7-8-16-15(11-13)21-19(23)17(27-16)9-10-26-20(24)14-5-3-2-4-6-14/h7-8,11,14,17H,2-6,9-10,12H2,1H3,(H,21,23)/t17-/m1/s1
InChIKeySEHXRONZAXHLRD-QGZVFWFLSA-N
MW375.42 g/mol
LogP2.62
Rot. Bonds6

About 2-[(2R)-6-(2-methoxy-2-oxoethyl)-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl cyclohexanecarboxylate

2-[(2R)-6-(2-methoxy-2-oxoethyl)-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl cyclohexanecarboxylate (PubChem CID 7081543) has the molecular formula C20H25NO6 and a molecular weight of 375.42 g/mol. Its IUPAC name is 2-[(2R)-6-(2-methoxy-2-oxoethyl)-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl cyclohexanecarboxylate.

Molecular Properties

Compound Name2-[(2R)-6-(2-methoxy-2-oxoethyl)-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl cyclohexanecarboxylate
PubChem CID7081543
Molecular FormulaC20H25NO6
Molecular Weight375.42 g/mol
Exact Mass375.17
IUPAC Name2-[(2R)-6-(2-methoxy-2-oxoethyl)-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl cyclohexanecarboxylate
SMILESCOC(=O)Cc1ccc2c(c1)NC(=O)[C@@H](CCOC(=O)C1CCCCC1)O2
InChIInChI=1S/C20H25NO6/c1-25-18(22)12-13-7-8-16-15(11-13)21-19(23)17(27-16)9-10-26-20(24)14-5-3-2-4-6-14/h7-8,11,14,17H,2-6,9-10,12H2,1H3,(H,21,23)/t17-/m1/s1
InChIKeySEHXRONZAXHLRD-QGZVFWFLSA-N
XLogP2.62
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-6-(2-methoxy-2-oxoethyl)-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl cyclohexanecarboxylate?
The IUPAC name of 2-[(2R)-6-(2-methoxy-2-oxoethyl)-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl cyclohexanecarboxylate (CID 7081543) is 2-[(2R)-6-(2-methoxy-2-oxoethyl)-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl cyclohexanecarboxylate.
What is the SMILES notation for 2-[(2R)-6-(2-methoxy-2-oxoethyl)-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl cyclohexanecarboxylate?
The canonical SMILES for 2-[(2R)-6-(2-methoxy-2-oxoethyl)-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl cyclohexanecarboxylate is COC(=O)Cc1ccc2c(c1)NC(=O)[C@@H](CCOC(=O)C1CCCCC1)O2.
What is the InChIKey of 2-[(2R)-6-(2-methoxy-2-oxoethyl)-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl cyclohexanecarboxylate?
The InChIKey is SEHXRONZAXHLRD-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H25NO6/c1-25-18(22)12-13-7-8-16-15(11-13)21-19(23)17(27-16)9-10-26-20(24)14-5-3-2-4-6-14/h7-8,11,14,17H,2-6,9-10,12H2,1H3,(H,21,23)/t17-/m1/s1.
What are the key properties of 2-[(2R)-6-(2-methoxy-2-oxoethyl)-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl cyclohexanecarboxylate?
2-[(2R)-6-(2-methoxy-2-oxoethyl)-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl cyclohexanecarboxylate has a molecular weight of 375.42 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-6-(2-methoxy-2-oxoethyl)-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl cyclohexanecarboxylate is sourced from PubChem (CID 7081543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).