methyl (5R,7S)-7-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptane-5-carboxylate

C16H21NO3 — CID 24746246

IUPACmethyl (5R,7S)-7-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptane-5-carboxylate
SMILESCOC(=O)[C@]12CCCN1[C@H](COCc1ccccc1)C2
InChIInChI=1S/C16H21NO3/c1-19-15(18)16-8-5-9-17(16)14(10-16)12-20-11-13-6-3-2-4-7-13/h2-4,6-7,14H,5,8-12H2,1H3/t14-,16+/m0/s1
InChIKeyJPQZSGZOHGHFSK-GOEBONIOSA-N
MW275.35 g/mol
LogP1.98
Rot. Bonds5

About methyl (5R,7S)-7-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptane-5-carboxylate

methyl (5R,7S)-7-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptane-5-carboxylate (PubChem CID 24746246) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is methyl (5R,7S)-7-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptane-5-carboxylate.

Molecular Properties

Compound Namemethyl (5R,7S)-7-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptane-5-carboxylate
PubChem CID24746246
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Namemethyl (5R,7S)-7-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptane-5-carboxylate
SMILESCOC(=O)[C@]12CCCN1[C@H](COCc1ccccc1)C2
InChIInChI=1S/C16H21NO3/c1-19-15(18)16-8-5-9-17(16)14(10-16)12-20-11-13-6-3-2-4-7-13/h2-4,6-7,14H,5,8-12H2,1H3/t14-,16+/m0/s1
InChIKeyJPQZSGZOHGHFSK-GOEBONIOSA-N
XLogP1.98
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Benzyl 1-acetyl-2-ethylpyrrolidine-2-carboxylate
CID 46884562
2-(1,1-Dimethylethyl) 1-(phenylmethyl) (2S)-1,2-pyrrolidinedicarboxylate
CID 7019799
1-Benzyl 2-tert-butyl pyrrolidine-1,2-dicarboxylate
CID 86085
1-O-benzyl 2-O-methyl (2S)-5-methoxypyrrolidine-1,2-dicarboxylate
CID 10946293
benzyl (2S)-1-methylpyrrolidine-2-carboxylate
CID 11127775
(S)-2-benzyl 1-tert-butyl pyrrolidine-1,2-dicarboxylate
CID 11472242
2-Benzyl 1-tert-butyl pyrrolidine-1,2-dicarboxylate
CID 13822745
1-O-benzyl 2-O-methyl (2R)-2-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 54387485
2-O-benzyl 1-O-tert-butyl (2S)-2-methylpyrrolidine-1,2-dicarboxylate
CID 91107926
(2s)-1-[2-(Benzyloxy)-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 129707975
(2-fluorophenyl)methyl (2S)-1-cyclopentylpyrrolidine-2-carboxylate
CID 99793871
2-O-benzyl 1-O-methyl (2S,4S)-4-fluoropyrrolidine-1,2-dicarboxylate
CID 91136167

Frequently Asked Questions

What is the IUPAC name of methyl (5R,7S)-7-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptane-5-carboxylate?
The IUPAC name of methyl (5R,7S)-7-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptane-5-carboxylate (CID 24746246) is methyl (5R,7S)-7-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptane-5-carboxylate.
What is the SMILES notation for methyl (5R,7S)-7-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptane-5-carboxylate?
The canonical SMILES for methyl (5R,7S)-7-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptane-5-carboxylate is COC(=O)[C@]12CCCN1[C@H](COCc1ccccc1)C2.
What is the InChIKey of methyl (5R,7S)-7-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptane-5-carboxylate?
The InChIKey is JPQZSGZOHGHFSK-GOEBONIOSA-N. The full InChI is InChI=1S/C16H21NO3/c1-19-15(18)16-8-5-9-17(16)14(10-16)12-20-11-13-6-3-2-4-7-13/h2-4,6-7,14H,5,8-12H2,1H3/t14-,16+/m0/s1.
What are the key properties of methyl (5R,7S)-7-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptane-5-carboxylate?
methyl (5R,7S)-7-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptane-5-carboxylate has a molecular weight of 275.35 g/mol, XLogP of 1.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5R,7S)-7-(phenylmethoxymethyl)-1-azabicyclo[3.2.0]heptane-5-carboxylate is sourced from PubChem (CID 24746246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).