methyl (1S,3S,4S)-5-phenylmethoxy-2-azabicyclo[2.2.2]octane-3-carboxylate

C16H21NO3 — CID 139527063

IUPACmethyl (1S,3S,4S)-5-phenylmethoxy-2-azabicyclo[2.2.2]octane-3-carboxylate
SMILESCOC(=O)[C@H]1N[C@H]2CC[C@@H]1C(OCc1ccccc1)C2
InChIInChI=1S/C16H21NO3/c1-19-16(18)15-13-8-7-12(17-15)9-14(13)20-10-11-5-3-2-4-6-11/h2-6,12-15,17H,7-10H2,1H3/t12-,13+,14?,15-/m0/s1
InChIKeySIEADHWCUOIYQR-IXXDHKBRSA-N
MW275.35 g/mol
LogP1.89
Rot. Bonds4

About methyl (1S,3S,4S)-5-phenylmethoxy-2-azabicyclo[2.2.2]octane-3-carboxylate

methyl (1S,3S,4S)-5-phenylmethoxy-2-azabicyclo[2.2.2]octane-3-carboxylate (PubChem CID 139527063) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is methyl (1S,3S,4S)-5-phenylmethoxy-2-azabicyclo[2.2.2]octane-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3S,4S)-5-phenylmethoxy-2-azabicyclo[2.2.2]octane-3-carboxylate
PubChem CID139527063
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Namemethyl (1S,3S,4S)-5-phenylmethoxy-2-azabicyclo[2.2.2]octane-3-carboxylate
SMILESCOC(=O)[C@H]1N[C@H]2CC[C@@H]1C(OCc1ccccc1)C2
InChIInChI=1S/C16H21NO3/c1-19-16(18)15-13-8-7-12(17-15)9-14(13)20-10-11-5-3-2-4-6-11/h2-6,12-15,17H,7-10H2,1H3/t12-,13+,14?,15-/m0/s1
InChIKeySIEADHWCUOIYQR-IXXDHKBRSA-N
XLogP1.89
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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2-(2-phenylmethoxycyclopentyl)acetic acid
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N-(8-azabicyclo[3.2.1]octan-3-yl)-2-phenylmethoxyacetamide;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of methyl (1S,3S,4S)-5-phenylmethoxy-2-azabicyclo[2.2.2]octane-3-carboxylate?
The IUPAC name of methyl (1S,3S,4S)-5-phenylmethoxy-2-azabicyclo[2.2.2]octane-3-carboxylate (CID 139527063) is methyl (1S,3S,4S)-5-phenylmethoxy-2-azabicyclo[2.2.2]octane-3-carboxylate.
What is the SMILES notation for methyl (1S,3S,4S)-5-phenylmethoxy-2-azabicyclo[2.2.2]octane-3-carboxylate?
The canonical SMILES for methyl (1S,3S,4S)-5-phenylmethoxy-2-azabicyclo[2.2.2]octane-3-carboxylate is COC(=O)[C@H]1N[C@H]2CC[C@@H]1C(OCc1ccccc1)C2.
What is the InChIKey of methyl (1S,3S,4S)-5-phenylmethoxy-2-azabicyclo[2.2.2]octane-3-carboxylate?
The InChIKey is SIEADHWCUOIYQR-IXXDHKBRSA-N. The full InChI is InChI=1S/C16H21NO3/c1-19-16(18)15-13-8-7-12(17-15)9-14(13)20-10-11-5-3-2-4-6-11/h2-6,12-15,17H,7-10H2,1H3/t12-,13+,14?,15-/m0/s1.
What are the key properties of methyl (1S,3S,4S)-5-phenylmethoxy-2-azabicyclo[2.2.2]octane-3-carboxylate?
methyl (1S,3S,4S)-5-phenylmethoxy-2-azabicyclo[2.2.2]octane-3-carboxylate has a molecular weight of 275.35 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3S,4S)-5-phenylmethoxy-2-azabicyclo[2.2.2]octane-3-carboxylate is sourced from PubChem (CID 139527063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).