methyl 2-[(4S,4aR,8aR)-4-phenyl-4a,5,6,7,8,8a-hexahydro-4H-1,2-benzoxazin-3-yl]acetate

C17H21NO3 — CID 118724460

IUPACmethyl 2-[(4S,4aR,8aR)-4-phenyl-4a,5,6,7,8,8a-hexahydro-4H-1,2-benzoxazin-3-yl]acetate
SMILESCOC(=O)CC1=NO[C@@H]2CCCC[C@@H]2[C@H]1c1ccccc1
InChIInChI=1S/C17H21NO3/c1-20-16(19)11-14-17(12-7-3-2-4-8-12)13-9-5-6-10-15(13)21-18-14/h2-4,7-8,13,15,17H,5-6,9-11H2,1H3/t13-,15+,17+/m0/s1
InChIKeyOHJUCGBQCRJJEK-YSVLISHTSA-N
MW287.36 g/mol
LogP3.28
Rot. Bonds3

About methyl 2-[(4S,4aR,8aR)-4-phenyl-4a,5,6,7,8,8a-hexahydro-4H-1,2-benzoxazin-3-yl]acetate

methyl 2-[(4S,4aR,8aR)-4-phenyl-4a,5,6,7,8,8a-hexahydro-4H-1,2-benzoxazin-3-yl]acetate (PubChem CID 118724460) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is methyl 2-[(4S,4aR,8aR)-4-phenyl-4a,5,6,7,8,8a-hexahydro-4H-1,2-benzoxazin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(4S,4aR,8aR)-4-phenyl-4a,5,6,7,8,8a-hexahydro-4H-1,2-benzoxazin-3-yl]acetate
PubChem CID118724460
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Namemethyl 2-[(4S,4aR,8aR)-4-phenyl-4a,5,6,7,8,8a-hexahydro-4H-1,2-benzoxazin-3-yl]acetate
SMILESCOC(=O)CC1=NO[C@@H]2CCCC[C@@H]2[C@H]1c1ccccc1
InChIInChI=1S/C17H21NO3/c1-20-16(19)11-14-17(12-7-3-2-4-8-12)13-9-5-6-10-15(13)21-18-14/h2-4,7-8,13,15,17H,5-6,9-11H2,1H3/t13-,15+,17+/m0/s1
InChIKeyOHJUCGBQCRJJEK-YSVLISHTSA-N
XLogP3.28
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4S,4aR,8aR)-4-phenyl-4a,5,6,7,8,8a-hexahydro-4H-1,2-benzoxazin-3-yl]acetate?
The IUPAC name of methyl 2-[(4S,4aR,8aR)-4-phenyl-4a,5,6,7,8,8a-hexahydro-4H-1,2-benzoxazin-3-yl]acetate (CID 118724460) is methyl 2-[(4S,4aR,8aR)-4-phenyl-4a,5,6,7,8,8a-hexahydro-4H-1,2-benzoxazin-3-yl]acetate.
What is the SMILES notation for methyl 2-[(4S,4aR,8aR)-4-phenyl-4a,5,6,7,8,8a-hexahydro-4H-1,2-benzoxazin-3-yl]acetate?
The canonical SMILES for methyl 2-[(4S,4aR,8aR)-4-phenyl-4a,5,6,7,8,8a-hexahydro-4H-1,2-benzoxazin-3-yl]acetate is COC(=O)CC1=NO[C@@H]2CCCC[C@@H]2[C@H]1c1ccccc1.
What is the InChIKey of methyl 2-[(4S,4aR,8aR)-4-phenyl-4a,5,6,7,8,8a-hexahydro-4H-1,2-benzoxazin-3-yl]acetate?
The InChIKey is OHJUCGBQCRJJEK-YSVLISHTSA-N. The full InChI is InChI=1S/C17H21NO3/c1-20-16(19)11-14-17(12-7-3-2-4-8-12)13-9-5-6-10-15(13)21-18-14/h2-4,7-8,13,15,17H,5-6,9-11H2,1H3/t13-,15+,17+/m0/s1.
What are the key properties of methyl 2-[(4S,4aR,8aR)-4-phenyl-4a,5,6,7,8,8a-hexahydro-4H-1,2-benzoxazin-3-yl]acetate?
methyl 2-[(4S,4aR,8aR)-4-phenyl-4a,5,6,7,8,8a-hexahydro-4H-1,2-benzoxazin-3-yl]acetate has a molecular weight of 287.36 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4S,4aR,8aR)-4-phenyl-4a,5,6,7,8,8a-hexahydro-4H-1,2-benzoxazin-3-yl]acetate is sourced from PubChem (CID 118724460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).