methyl (1S,2R,3S,5S,7S,10R)-9-methyl-2-phenylmethoxy-4,8-dioxa-9-azatricyclo[5.2.1.03,5]decane-10-carboxylate

C17H21NO5 — CID 53342018

IUPACmethyl (1S,2R,3S,5S,7S,10R)-9-methyl-2-phenylmethoxy-4,8-dioxa-9-azatricyclo[5.2.1.03,5]decane-10-carboxylate
SMILESCOC(=O)[C@@H]1[C@H]2[C@@H](OCc3ccccc3)[C@H]3O[C@H]3C[C@@H]1ON2C
InChIInChI=1S/C17H21NO5/c1-18-14-13(17(19)20-2)11(23-18)8-12-15(22-12)16(14)21-9-10-6-4-3-5-7-10/h3-7,11-16H,8-9H2,1-2H3/t11-,12-,13-,14-,15-,16+/m0/s1
InChIKeyFMJWIGDPBKOFGL-OJFNHCPVSA-N
MW319.36 g/mol
LogP1.15
Rot. Bonds4

About methyl (1S,2R,3S,5S,7S,10R)-9-methyl-2-phenylmethoxy-4,8-dioxa-9-azatricyclo[5.2.1.03,5]decane-10-carboxylate

methyl (1S,2R,3S,5S,7S,10R)-9-methyl-2-phenylmethoxy-4,8-dioxa-9-azatricyclo[5.2.1.03,5]decane-10-carboxylate (PubChem CID 53342018) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is methyl (1S,2R,3S,5S,7S,10R)-9-methyl-2-phenylmethoxy-4,8-dioxa-9-azatricyclo[5.2.1.03,5]decane-10-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,3S,5S,7S,10R)-9-methyl-2-phenylmethoxy-4,8-dioxa-9-azatricyclo[5.2.1.03,5]decane-10-carboxylate
PubChem CID53342018
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Namemethyl (1S,2R,3S,5S,7S,10R)-9-methyl-2-phenylmethoxy-4,8-dioxa-9-azatricyclo[5.2.1.03,5]decane-10-carboxylate
SMILESCOC(=O)[C@@H]1[C@H]2[C@@H](OCc3ccccc3)[C@H]3O[C@H]3C[C@@H]1ON2C
InChIInChI=1S/C17H21NO5/c1-18-14-13(17(19)20-2)11(23-18)8-12-15(22-12)16(14)21-9-10-6-4-3-5-7-10/h3-7,11-16H,8-9H2,1-2H3/t11-,12-,13-,14-,15-,16+/m0/s1
InChIKeyFMJWIGDPBKOFGL-OJFNHCPVSA-N
XLogP1.15
TPSA60.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl (1S,2R,3S,5S,7S,10R)-9-methyl-2-phenylmethoxy-4,8-dioxa-9-azatricyclo[5.2.1.03,5]decane-10-carboxylate with MolForge

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Related Compounds

methyl (1S,2R,3S,4R,6S,9R)-3,4-dihydroxy-8-methyl-2-phenylmethoxy-7-oxa-8-azabicyclo[4.2.1]nonane-9-carboxylate
CID 53342017
methyl (1S,2R,3S,4R,6S,9R)-3,4-dihydroxy-8-methyl-2-phenylmethoxy-7-oxa-8-azabicyclo[4.2.1]nonane-9-carboxylate
CID 139037289
(1S,2R,6S,9R,10R,11S)-10,11-bis(phenylmethoxy)-9-(phenylmethoxymethyl)-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one
CID 11081635
methyl (1S,2R,3S,7R,9S,12R)-5,5,11-trimethyl-2-phenylmethoxy-4,6,10-trioxa-11-azatricyclo[7.2.1.03,7]dodecane-12-carboxylate
CID 53342016
methyl (2S,3R,3aS,6S)-6-[(1S)-1,2-bis(phenylmethoxy)ethyl]-2-(3-methoxy-3-oxopropyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate
CID 101221980
methyl (2R,3S,3aS,6S)-6-[(1S)-1,2-bis(phenylmethoxy)ethyl]-2-(3-methoxy-3-oxopropyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate
CID 101221981
(1R,2S,6R,12S)-12-phenylmethoxy-4,7-dioxa-8-azatricyclo[6.4.0.02,6]dodecan-3-one
CID 101488733
(1S,2R,6S,12S)-12-phenylmethoxy-4,7-dioxa-8-azatricyclo[6.4.0.02,6]dodecan-3-one
CID 101488734
(1R,2S,5R,6R,12S)-5-(hydroxymethyl)-12-phenylmethoxy-4,7-dioxa-8-azatricyclo[6.4.0.02,6]dodecan-3-one
CID 101488735
(1S,2R,5R,6S,12S)-5-(hydroxymethyl)-12-phenylmethoxy-4,7-dioxa-8-azatricyclo[6.4.0.02,6]dodecan-3-one
CID 101488737
ethyl (4R)-3-(1,2-diacetyloxy-3-phenylmethoxypropyl)-2-methyl-5-(1,2,3,4,5-pentaacetyloxyhexyl)-1,2-oxazolidine-4-carboxylate
CID 102222449

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,3S,5S,7S,10R)-9-methyl-2-phenylmethoxy-4,8-dioxa-9-azatricyclo[5.2.1.03,5]decane-10-carboxylate?
The IUPAC name of methyl (1S,2R,3S,5S,7S,10R)-9-methyl-2-phenylmethoxy-4,8-dioxa-9-azatricyclo[5.2.1.03,5]decane-10-carboxylate (CID 53342018) is methyl (1S,2R,3S,5S,7S,10R)-9-methyl-2-phenylmethoxy-4,8-dioxa-9-azatricyclo[5.2.1.03,5]decane-10-carboxylate.
What is the SMILES notation for methyl (1S,2R,3S,5S,7S,10R)-9-methyl-2-phenylmethoxy-4,8-dioxa-9-azatricyclo[5.2.1.03,5]decane-10-carboxylate?
The canonical SMILES for methyl (1S,2R,3S,5S,7S,10R)-9-methyl-2-phenylmethoxy-4,8-dioxa-9-azatricyclo[5.2.1.03,5]decane-10-carboxylate is COC(=O)[C@@H]1[C@H]2[C@@H](OCc3ccccc3)[C@H]3O[C@H]3C[C@@H]1ON2C.
What is the InChIKey of methyl (1S,2R,3S,5S,7S,10R)-9-methyl-2-phenylmethoxy-4,8-dioxa-9-azatricyclo[5.2.1.03,5]decane-10-carboxylate?
The InChIKey is FMJWIGDPBKOFGL-OJFNHCPVSA-N. The full InChI is InChI=1S/C17H21NO5/c1-18-14-13(17(19)20-2)11(23-18)8-12-15(22-12)16(14)21-9-10-6-4-3-5-7-10/h3-7,11-16H,8-9H2,1-2H3/t11-,12-,13-,14-,15-,16+/m0/s1.
What are the key properties of methyl (1S,2R,3S,5S,7S,10R)-9-methyl-2-phenylmethoxy-4,8-dioxa-9-azatricyclo[5.2.1.03,5]decane-10-carboxylate?
methyl (1S,2R,3S,5S,7S,10R)-9-methyl-2-phenylmethoxy-4,8-dioxa-9-azatricyclo[5.2.1.03,5]decane-10-carboxylate has a molecular weight of 319.36 g/mol, XLogP of 1.15, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,3S,5S,7S,10R)-9-methyl-2-phenylmethoxy-4,8-dioxa-9-azatricyclo[5.2.1.03,5]decane-10-carboxylate is sourced from PubChem (CID 53342018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).