methyl (1S,2R,6R,7S,9R)-5-phenyl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene-9-carboxylate

C16H17NO3 — CID 101103593

IUPACmethyl (1S,2R,6R,7S,9R)-5-phenyl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene-9-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]2C[C@@H]1[C@H]1ON=C(c3ccccc3)[C@@H]21
InChIInChI=1S/C16H17NO3/c1-19-16(18)12-8-10-7-11(12)15-13(10)14(17-20-15)9-5-3-2-4-6-9/h2-6,10-13,15H,7-8H2,1H3/t10-,11-,12+,13+,15+/m0/s1
InChIKeyYWMDQBCQBFCNHS-RLPMIEJPSA-N
MW271.32 g/mol
LogP2.23
Rot. Bonds2

About methyl (1S,2R,6R,7S,9R)-5-phenyl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene-9-carboxylate

methyl (1S,2R,6R,7S,9R)-5-phenyl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene-9-carboxylate (PubChem CID 101103593) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is methyl (1S,2R,6R,7S,9R)-5-phenyl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene-9-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,6R,7S,9R)-5-phenyl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene-9-carboxylate
PubChem CID101103593
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Namemethyl (1S,2R,6R,7S,9R)-5-phenyl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene-9-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]2C[C@@H]1[C@H]1ON=C(c3ccccc3)[C@@H]21
InChIInChI=1S/C16H17NO3/c1-19-16(18)12-8-10-7-11(12)15-13(10)14(17-20-15)9-5-3-2-4-6-9/h2-6,10-13,15H,7-8H2,1H3/t10-,11-,12+,13+,15+/m0/s1
InChIKeyYWMDQBCQBFCNHS-RLPMIEJPSA-N
XLogP2.23
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (1S,2R,6R,7S,9R)-5-phenyl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene-9-carboxylate with MolForge

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Related Compounds

dimethyl (1R,5S,6R,7R)-4-phenyl-2-oxa-3-azabicyclo[3.2.0]hept-3-ene-6,7-dicarboxylate
CID 23270353
3-O-ethyl 8-O-methyl (1R,2S,5R,6R,8R)-4-phenyltricyclo[4.2.1.02,5]non-3-ene-3,8-dicarboxylate
CID 101083927
(1S,2S,6S,7S,8R)-5-phenyl-8-phenylmethoxy-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene
CID 101103588
(1R,2S,6S,7R,8S,9S)-8,9-bis(diphenylphosphoryl)-5-phenyl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene
CID 98107598
(1S,2S,6S,7S,8R,9S)-8,9-bis(diphenylphosphoryl)-5-phenyl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene
CID 98043580
N-[(3aS,4S,6R,6aR)-6-formyl-3-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-4-yl]acetamide
CID 11601493
(1R,5S,6R,7S)-6,7-dichloro-4-phenyl-2-oxa-3-azabicyclo[3.2.0]hept-3-ene
CID 23270346
(E)-N-[[(3aR,4S,6R,6aR)-4-hydroxy-3-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-6-yl]carbamoyl]-3-methoxy-2-methylprop-2-enamide
CID 23251597
phenyl-(5-phenyl-3-oxa-4,8-diazatricyclo[5.2.1.02,6]dec-4-en-8-yl)methanone
CID 134837067
9-methoxycarbonyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid
CID 139970844
[(3aS,4R,6S,6aR)-4-amino-3-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-6-yl]methanol
CID 102386839
(1S,2R,6R,8S)-5,9-diphenyl-3,11-dioxa-7λ6-thia-4,10-diazatricyclo[6.3.0.02,6]undeca-4,9-diene 7,7-dioxide
CID 27242942

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,6R,7S,9R)-5-phenyl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene-9-carboxylate?
The IUPAC name of methyl (1S,2R,6R,7S,9R)-5-phenyl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene-9-carboxylate (CID 101103593) is methyl (1S,2R,6R,7S,9R)-5-phenyl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene-9-carboxylate.
What is the SMILES notation for methyl (1S,2R,6R,7S,9R)-5-phenyl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene-9-carboxylate?
The canonical SMILES for methyl (1S,2R,6R,7S,9R)-5-phenyl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene-9-carboxylate is COC(=O)[C@@H]1C[C@@H]2C[C@@H]1[C@H]1ON=C(c3ccccc3)[C@@H]21.
What is the InChIKey of methyl (1S,2R,6R,7S,9R)-5-phenyl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene-9-carboxylate?
The InChIKey is YWMDQBCQBFCNHS-RLPMIEJPSA-N. The full InChI is InChI=1S/C16H17NO3/c1-19-16(18)12-8-10-7-11(12)15-13(10)14(17-20-15)9-5-3-2-4-6-9/h2-6,10-13,15H,7-8H2,1H3/t10-,11-,12+,13+,15+/m0/s1.
What are the key properties of methyl (1S,2R,6R,7S,9R)-5-phenyl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene-9-carboxylate?
methyl (1S,2R,6R,7S,9R)-5-phenyl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene-9-carboxylate has a molecular weight of 271.32 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,6R,7S,9R)-5-phenyl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene-9-carboxylate is sourced from PubChem (CID 101103593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).