methyl (1S,5S,6R,9S)-9-(phenylmethoxymethyl)-7-oxa-8-azatricyclo[6.4.0.01,5]dodecane-6-carboxylate

C20H27NO4 — CID 71483628

IUPACmethyl (1S,5S,6R,9S)-9-(phenylmethoxymethyl)-7-oxa-8-azatricyclo[6.4.0.01,5]dodecane-6-carboxylate
SMILESCOC(=O)[C@@H]1ON2[C@H](COCc3ccccc3)CCC[C@]23CCC[C@H]13
InChIInChI=1S/C20H27NO4/c1-23-19(22)18-17-10-6-12-20(17)11-5-9-16(21(20)25-18)14-24-13-15-7-3-2-4-8-15/h2-4,7-8,16-18H,5-6,9-14H2,1H3/t16-,17+,18+,20+/m0/s1
InChIKeyVRALNMPEICARHP-JRBPQWBISA-N
MW345.44 g/mol
LogP3.08
Rot. Bonds5

About methyl (1S,5S,6R,9S)-9-(phenylmethoxymethyl)-7-oxa-8-azatricyclo[6.4.0.01,5]dodecane-6-carboxylate

methyl (1S,5S,6R,9S)-9-(phenylmethoxymethyl)-7-oxa-8-azatricyclo[6.4.0.01,5]dodecane-6-carboxylate (PubChem CID 71483628) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is methyl (1S,5S,6R,9S)-9-(phenylmethoxymethyl)-7-oxa-8-azatricyclo[6.4.0.01,5]dodecane-6-carboxylate.

Molecular Properties

Compound Namemethyl (1S,5S,6R,9S)-9-(phenylmethoxymethyl)-7-oxa-8-azatricyclo[6.4.0.01,5]dodecane-6-carboxylate
PubChem CID71483628
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Namemethyl (1S,5S,6R,9S)-9-(phenylmethoxymethyl)-7-oxa-8-azatricyclo[6.4.0.01,5]dodecane-6-carboxylate
SMILESCOC(=O)[C@@H]1ON2[C@H](COCc3ccccc3)CCC[C@]23CCC[C@H]13
InChIInChI=1S/C20H27NO4/c1-23-19(22)18-17-10-6-12-20(17)11-5-9-16(21(20)25-18)14-24-13-15-7-3-2-4-8-15/h2-4,7-8,16-18H,5-6,9-14H2,1H3/t16-,17+,18+,20+/m0/s1
InChIKeyVRALNMPEICARHP-JRBPQWBISA-N
XLogP3.08
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3aS,7S,7aS)-2,2-dimethyl-6-[(2R)-3-methyl-1-phenylmethoxybutan-2-yl]-7-(2-methylpropyl)-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-d]oxazin-4-one
CID 11177207
ethyl (1R,5S,6S,9S)-10-oxo-9-phenyl-7,11-dioxa-8-azatricyclo[6.4.0.01,5]dodecane-6-carboxylate
CID 139258169
Armjdzdnbarsfd-qzwwfdlisa-
CID 21728598
ethyl (2R,3aR,4S)-4-phenylmethoxy-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate
CID 101467125
ethyl (2S,3aS,4S)-4-phenylmethoxy-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate
CID 101467127
2,2-dimethyl-6-(3-methyl-1-phenylmethoxybutan-2-yl)-7-(2-methylpropyl)-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-d]oxazin-4-one
CID 5252362
methyl (2R,3aR,5S)-2,7,7-trimethyl-5-phenyl-3,3a,5,6-tetrahydro-[1,2]oxazolo[3,2-b][1,3]oxazine-2-carboxylate
CID 11141278
[1-[(3aS,6S,6aR)-6-cyclohexyl-3a,4,6,6a-tetrahydro-3H-furo[3,4-c][1,2]oxazol-1-yl]cyclohexyl]methyl (2S)-2-acetyloxy-2-phenylacetate
CID 21635401
(1R,2S,5R,6R)-5-(2-phenylmethoxyethyl)-4,7-dioxa-8-azatricyclo[6.4.0.02,6]dodecan-3-one
CID 21728599
(1R,2R,5R,6S)-5-(2-phenylmethoxyethyl)-4,7-dioxa-8-azatricyclo[6.4.0.02,6]dodecan-3-one
CID 21728600
(1R,2R,5S,6S)-5-(2-phenylmethoxyethyl)-4,7-dioxa-8-azatricyclo[6.4.0.02,6]dodecan-3-one
CID 21728601
(1S,5S,9S)-9-(phenylmethoxymethyl)-7-oxa-8-azatricyclo[6.4.0.01,5]dodecane
CID 71483626

Frequently Asked Questions

What is the IUPAC name of methyl (1S,5S,6R,9S)-9-(phenylmethoxymethyl)-7-oxa-8-azatricyclo[6.4.0.01,5]dodecane-6-carboxylate?
The IUPAC name of methyl (1S,5S,6R,9S)-9-(phenylmethoxymethyl)-7-oxa-8-azatricyclo[6.4.0.01,5]dodecane-6-carboxylate (CID 71483628) is methyl (1S,5S,6R,9S)-9-(phenylmethoxymethyl)-7-oxa-8-azatricyclo[6.4.0.01,5]dodecane-6-carboxylate.
What is the SMILES notation for methyl (1S,5S,6R,9S)-9-(phenylmethoxymethyl)-7-oxa-8-azatricyclo[6.4.0.01,5]dodecane-6-carboxylate?
The canonical SMILES for methyl (1S,5S,6R,9S)-9-(phenylmethoxymethyl)-7-oxa-8-azatricyclo[6.4.0.01,5]dodecane-6-carboxylate is COC(=O)[C@@H]1ON2[C@H](COCc3ccccc3)CCC[C@]23CCC[C@H]13.
What is the InChIKey of methyl (1S,5S,6R,9S)-9-(phenylmethoxymethyl)-7-oxa-8-azatricyclo[6.4.0.01,5]dodecane-6-carboxylate?
The InChIKey is VRALNMPEICARHP-JRBPQWBISA-N. The full InChI is InChI=1S/C20H27NO4/c1-23-19(22)18-17-10-6-12-20(17)11-5-9-16(21(20)25-18)14-24-13-15-7-3-2-4-8-15/h2-4,7-8,16-18H,5-6,9-14H2,1H3/t16-,17+,18+,20+/m0/s1.
What are the key properties of methyl (1S,5S,6R,9S)-9-(phenylmethoxymethyl)-7-oxa-8-azatricyclo[6.4.0.01,5]dodecane-6-carboxylate?
methyl (1S,5S,6R,9S)-9-(phenylmethoxymethyl)-7-oxa-8-azatricyclo[6.4.0.01,5]dodecane-6-carboxylate has a molecular weight of 345.44 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,5S,6R,9S)-9-(phenylmethoxymethyl)-7-oxa-8-azatricyclo[6.4.0.01,5]dodecane-6-carboxylate is sourced from PubChem (CID 71483628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).