methyl 2-[1-[2-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-oxazine-4-carbonyl]pyrrolidin-3-yl]benzoate

C24H26N2O4 — CID 90792745

IUPACmethyl 2-[1-[2-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-oxazine-4-carbonyl]pyrrolidin-3-yl]benzoate
SMILESCOC(=O)c1ccccc1C1CCN(C(=O)N2C=COC(CC3=CC=CCC3)=C2)C1
InChIInChI=1S/C24H26N2O4/c1-29-23(27)22-10-6-5-9-21(22)19-11-12-25(16-19)24(28)26-13-14-30-20(17-26)15-18-7-3-2-4-8-18/h2-3,5-7,9-10,13-14,17,19H,4,8,11-12,15-16H2,1H3
InChIKeyQEUVNJDVVBGHNP-UHFFFAOYSA-N
MW406.48 g/mol
LogP4.69
Rot. Bonds4

About methyl 2-[1-[2-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-oxazine-4-carbonyl]pyrrolidin-3-yl]benzoate

methyl 2-[1-[2-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-oxazine-4-carbonyl]pyrrolidin-3-yl]benzoate (PubChem CID 90792745) has the molecular formula C24H26N2O4 and a molecular weight of 406.48 g/mol. Its IUPAC name is methyl 2-[1-[2-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-oxazine-4-carbonyl]pyrrolidin-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[1-[2-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-oxazine-4-carbonyl]pyrrolidin-3-yl]benzoate
PubChem CID90792745
Molecular FormulaC24H26N2O4
Molecular Weight406.48 g/mol
Exact Mass406.19
IUPAC Namemethyl 2-[1-[2-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-oxazine-4-carbonyl]pyrrolidin-3-yl]benzoate
SMILESCOC(=O)c1ccccc1C1CCN(C(=O)N2C=COC(CC3=CC=CCC3)=C2)C1
InChIInChI=1S/C24H26N2O4/c1-29-23(27)22-10-6-5-9-21(22)19-11-12-25(16-19)24(28)26-13-14-30-20(17-26)15-18-7-3-2-4-8-18/h2-3,5-7,9-10,13-14,17,19H,4,8,11-12,15-16H2,1H3
InChIKeyQEUVNJDVVBGHNP-UHFFFAOYSA-N
XLogP4.69
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[2-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-oxazine-4-carbonyl]pyrrolidin-3-yl]benzoate?
The IUPAC name of methyl 2-[1-[2-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-oxazine-4-carbonyl]pyrrolidin-3-yl]benzoate (CID 90792745) is methyl 2-[1-[2-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-oxazine-4-carbonyl]pyrrolidin-3-yl]benzoate.
What is the SMILES notation for methyl 2-[1-[2-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-oxazine-4-carbonyl]pyrrolidin-3-yl]benzoate?
The canonical SMILES for methyl 2-[1-[2-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-oxazine-4-carbonyl]pyrrolidin-3-yl]benzoate is COC(=O)c1ccccc1C1CCN(C(=O)N2C=COC(CC3=CC=CCC3)=C2)C1.
What is the InChIKey of methyl 2-[1-[2-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-oxazine-4-carbonyl]pyrrolidin-3-yl]benzoate?
The InChIKey is QEUVNJDVVBGHNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O4/c1-29-23(27)22-10-6-5-9-21(22)19-11-12-25(16-19)24(28)26-13-14-30-20(17-26)15-18-7-3-2-4-8-18/h2-3,5-7,9-10,13-14,17,19H,4,8,11-12,15-16H2,1H3.
What are the key properties of methyl 2-[1-[2-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-oxazine-4-carbonyl]pyrrolidin-3-yl]benzoate?
methyl 2-[1-[2-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-oxazine-4-carbonyl]pyrrolidin-3-yl]benzoate has a molecular weight of 406.48 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[2-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-oxazine-4-carbonyl]pyrrolidin-3-yl]benzoate is sourced from PubChem (CID 90792745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).