methyl (1S,5R)-5-(methoxymethyl)-3-[(1R)-1-phenylethyl]-3-azabicyclo[3.2.0]heptane-1-carboxylate

C18H25NO3 — CID 90166249

IUPACmethyl (1S,5R)-5-(methoxymethyl)-3-[(1R)-1-phenylethyl]-3-azabicyclo[3.2.0]heptane-1-carboxylate
SMILESCOC[C@]12CC[C@@]1(C(=O)OC)CN([C@H](C)c1ccccc1)C2
InChIInChI=1S/C18H25NO3/c1-14(15-7-5-4-6-8-15)19-11-17(13-21-2)9-10-18(17,12-19)16(20)22-3/h4-8,14H,9-13H2,1-3H3/t14-,17-,18+/m1/s1
InChIKeyDBEHTEOSPZACOM-OLMNPRSZSA-N
MW303.40 g/mol
LogP2.65
Rot. Bonds5

About methyl (1S,5R)-5-(methoxymethyl)-3-[(1R)-1-phenylethyl]-3-azabicyclo[3.2.0]heptane-1-carboxylate

methyl (1S,5R)-5-(methoxymethyl)-3-[(1R)-1-phenylethyl]-3-azabicyclo[3.2.0]heptane-1-carboxylate (PubChem CID 90166249) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is methyl (1S,5R)-5-(methoxymethyl)-3-[(1R)-1-phenylethyl]-3-azabicyclo[3.2.0]heptane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,5R)-5-(methoxymethyl)-3-[(1R)-1-phenylethyl]-3-azabicyclo[3.2.0]heptane-1-carboxylate
PubChem CID90166249
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Namemethyl (1S,5R)-5-(methoxymethyl)-3-[(1R)-1-phenylethyl]-3-azabicyclo[3.2.0]heptane-1-carboxylate
SMILESCOC[C@]12CC[C@@]1(C(=O)OC)CN([C@H](C)c1ccccc1)C2
InChIInChI=1S/C18H25NO3/c1-14(15-7-5-4-6-8-15)19-11-17(13-21-2)9-10-18(17,12-19)16(20)22-3/h4-8,14H,9-13H2,1-3H3/t14-,17-,18+/m1/s1
InChIKeyDBEHTEOSPZACOM-OLMNPRSZSA-N
XLogP2.65
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,5R)-5-(methoxymethyl)-3-[(1R)-1-phenylethyl]-3-azabicyclo[3.2.0]heptane-1-carboxylate?
The IUPAC name of methyl (1S,5R)-5-(methoxymethyl)-3-[(1R)-1-phenylethyl]-3-azabicyclo[3.2.0]heptane-1-carboxylate (CID 90166249) is methyl (1S,5R)-5-(methoxymethyl)-3-[(1R)-1-phenylethyl]-3-azabicyclo[3.2.0]heptane-1-carboxylate.
What is the SMILES notation for methyl (1S,5R)-5-(methoxymethyl)-3-[(1R)-1-phenylethyl]-3-azabicyclo[3.2.0]heptane-1-carboxylate?
The canonical SMILES for methyl (1S,5R)-5-(methoxymethyl)-3-[(1R)-1-phenylethyl]-3-azabicyclo[3.2.0]heptane-1-carboxylate is COC[C@]12CC[C@@]1(C(=O)OC)CN([C@H](C)c1ccccc1)C2.
What is the InChIKey of methyl (1S,5R)-5-(methoxymethyl)-3-[(1R)-1-phenylethyl]-3-azabicyclo[3.2.0]heptane-1-carboxylate?
The InChIKey is DBEHTEOSPZACOM-OLMNPRSZSA-N. The full InChI is InChI=1S/C18H25NO3/c1-14(15-7-5-4-6-8-15)19-11-17(13-21-2)9-10-18(17,12-19)16(20)22-3/h4-8,14H,9-13H2,1-3H3/t14-,17-,18+/m1/s1.
What are the key properties of methyl (1S,5R)-5-(methoxymethyl)-3-[(1R)-1-phenylethyl]-3-azabicyclo[3.2.0]heptane-1-carboxylate?
methyl (1S,5R)-5-(methoxymethyl)-3-[(1R)-1-phenylethyl]-3-azabicyclo[3.2.0]heptane-1-carboxylate has a molecular weight of 303.40 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,5R)-5-(methoxymethyl)-3-[(1R)-1-phenylethyl]-3-azabicyclo[3.2.0]heptane-1-carboxylate is sourced from PubChem (CID 90166249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).