benzyl 3-[(3aR,6R,7aS)-6-methyl-3,3a,4,6,7,7a-hexahydropyrano[4,3-c][1,2]oxazol-1-yl]propanoate

C17H23NO4 — CID 15093917

IUPACbenzyl 3-[(3aR,6R,7aS)-6-methyl-3,3a,4,6,7,7a-hexahydropyrano[4,3-c][1,2]oxazol-1-yl]propanoate
SMILESC[C@@H]1C[C@H]2[C@H](CO1)CON2CCC(=O)OCc1ccccc1
InChIInChI=1S/C17H23NO4/c1-13-9-16-15(11-20-13)12-22-18(16)8-7-17(19)21-10-14-5-3-2-4-6-14/h2-6,13,15-16H,7-12H2,1H3/t13-,15-,16+/m1/s1
InChIKeyQRGOFZUXRGMLKJ-BMFZPTHFSA-N
MW305.37 g/mol
LogP2.16
Rot. Bonds5

About benzyl 3-[(3aR,6R,7aS)-6-methyl-3,3a,4,6,7,7a-hexahydropyrano[4,3-c][1,2]oxazol-1-yl]propanoate

benzyl 3-[(3aR,6R,7aS)-6-methyl-3,3a,4,6,7,7a-hexahydropyrano[4,3-c][1,2]oxazol-1-yl]propanoate (PubChem CID 15093917) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is benzyl 3-[(3aR,6R,7aS)-6-methyl-3,3a,4,6,7,7a-hexahydropyrano[4,3-c][1,2]oxazol-1-yl]propanoate.

Molecular Properties

Compound Namebenzyl 3-[(3aR,6R,7aS)-6-methyl-3,3a,4,6,7,7a-hexahydropyrano[4,3-c][1,2]oxazol-1-yl]propanoate
PubChem CID15093917
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Namebenzyl 3-[(3aR,6R,7aS)-6-methyl-3,3a,4,6,7,7a-hexahydropyrano[4,3-c][1,2]oxazol-1-yl]propanoate
SMILESC[C@@H]1C[C@H]2[C@H](CO1)CON2CCC(=O)OCc1ccccc1
InChIInChI=1S/C17H23NO4/c1-13-9-16-15(11-20-13)12-22-18(16)8-7-17(19)21-10-14-5-3-2-4-6-14/h2-6,13,15-16H,7-12H2,1H3/t13-,15-,16+/m1/s1
InChIKeyQRGOFZUXRGMLKJ-BMFZPTHFSA-N
XLogP2.16
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze benzyl 3-[(3aR,6R,7aS)-6-methyl-3,3a,4,6,7,7a-hexahydropyrano[4,3-c][1,2]oxazol-1-yl]propanoate with MolForge

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Related Compounds

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CID 102519565
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CID 14227028
benzyl 3-(4-butylpiperazin-1-yl)propanoate
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CID 46183552
7-O-benzyl 1-O-[[4-[(1S)-2-methylcyclopropyl]phenyl]methyl] 4-hydroxyheptanedioate
CID 143823138
dibenzyl 4-oxoheptanedioate
CID 14639376
benzyl 3-(6-methyl-3-oxo-2,5-diazaspiro[3.4]octan-2-yl)propanoate
CID 135183084
benzyl (4R,5R)-4,5-dichlorohexanoate
CID 166446710
benzyl (4S)-4-fluoropentanoate
CID 162416936
4-O-amino 1-O-benzyl butanedioate
CID 54013080
azane;benzyl 3-phenylpropanoate
CID 175136325

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[(3aR,6R,7aS)-6-methyl-3,3a,4,6,7,7a-hexahydropyrano[4,3-c][1,2]oxazol-1-yl]propanoate?
The IUPAC name of benzyl 3-[(3aR,6R,7aS)-6-methyl-3,3a,4,6,7,7a-hexahydropyrano[4,3-c][1,2]oxazol-1-yl]propanoate (CID 15093917) is benzyl 3-[(3aR,6R,7aS)-6-methyl-3,3a,4,6,7,7a-hexahydropyrano[4,3-c][1,2]oxazol-1-yl]propanoate.
What is the SMILES notation for benzyl 3-[(3aR,6R,7aS)-6-methyl-3,3a,4,6,7,7a-hexahydropyrano[4,3-c][1,2]oxazol-1-yl]propanoate?
The canonical SMILES for benzyl 3-[(3aR,6R,7aS)-6-methyl-3,3a,4,6,7,7a-hexahydropyrano[4,3-c][1,2]oxazol-1-yl]propanoate is C[C@@H]1C[C@H]2[C@H](CO1)CON2CCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-[(3aR,6R,7aS)-6-methyl-3,3a,4,6,7,7a-hexahydropyrano[4,3-c][1,2]oxazol-1-yl]propanoate?
The InChIKey is QRGOFZUXRGMLKJ-BMFZPTHFSA-N. The full InChI is InChI=1S/C17H23NO4/c1-13-9-16-15(11-20-13)12-22-18(16)8-7-17(19)21-10-14-5-3-2-4-6-14/h2-6,13,15-16H,7-12H2,1H3/t13-,15-,16+/m1/s1.
What are the key properties of benzyl 3-[(3aR,6R,7aS)-6-methyl-3,3a,4,6,7,7a-hexahydropyrano[4,3-c][1,2]oxazol-1-yl]propanoate?
benzyl 3-[(3aR,6R,7aS)-6-methyl-3,3a,4,6,7,7a-hexahydropyrano[4,3-c][1,2]oxazol-1-yl]propanoate has a molecular weight of 305.37 g/mol, XLogP of 2.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[(3aR,6R,7aS)-6-methyl-3,3a,4,6,7,7a-hexahydropyrano[4,3-c][1,2]oxazol-1-yl]propanoate is sourced from PubChem (CID 15093917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).