2-[(1S,5S,6S)-3-phenylmethoxycarbonyl-3-azabicyclo[3.2.1]octan-6-yl]acetic acid

C17H21NO4 — CID 167742407

IUPAC2-[(1S,5S,6S)-3-phenylmethoxycarbonyl-3-azabicyclo[3.2.1]octan-6-yl]acetic acid
SMILESO=C(O)C[C@@H]1C[C@H]2C[C@@H]1CN(C(=O)OCc1ccccc1)C2
InChIInChI=1S/C17H21NO4/c19-16(20)8-14-6-13-7-15(14)10-18(9-13)17(21)22-11-12-4-2-1-3-5-12/h1-5,13-15H,6-11H2,(H,19,20)/t13-,14-,15+/m0/s1
InChIKeyOTVVGGUZWJCIEB-SOUVJXGZSA-N
MW303.36 g/mol
LogP2.76
Rot. Bonds4

About 2-[(1S,5S,6S)-3-phenylmethoxycarbonyl-3-azabicyclo[3.2.1]octan-6-yl]acetic acid

2-[(1S,5S,6S)-3-phenylmethoxycarbonyl-3-azabicyclo[3.2.1]octan-6-yl]acetic acid (PubChem CID 167742407) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is 2-[(1S,5S,6S)-3-phenylmethoxycarbonyl-3-azabicyclo[3.2.1]octan-6-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S,5S,6S)-3-phenylmethoxycarbonyl-3-azabicyclo[3.2.1]octan-6-yl]acetic acid
PubChem CID167742407
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name2-[(1S,5S,6S)-3-phenylmethoxycarbonyl-3-azabicyclo[3.2.1]octan-6-yl]acetic acid
SMILESO=C(O)C[C@@H]1C[C@H]2C[C@@H]1CN(C(=O)OCc1ccccc1)C2
InChIInChI=1S/C17H21NO4/c19-16(20)8-14-6-13-7-15(14)10-18(9-13)17(21)22-11-12-4-2-1-3-5-12/h1-5,13-15H,6-11H2,(H,19,20)/t13-,14-,15+/m0/s1
InChIKeyOTVVGGUZWJCIEB-SOUVJXGZSA-N
XLogP2.76
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(1S,5S,6S)-3-phenylmethoxycarbonyl-3-azabicyclo[3.2.1]octan-6-yl]acetic acid with MolForge

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Related Compounds

2-(2-phenylmethoxycarbonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl)acetic acid
CID 167723393
benzyl (1S,5S)-6-hydroxy-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 101039813
benzyl 2-formyl-3-azabicyclo[3.1.1]heptane-3-carboxylate
CID 91406208
benzyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate
CID 46939493
1-(1-phenylmethoxycarbonylazetidin-3-yl)azetidine-3-carboxylic acid
CID 45072504
benzyl 3-phenylmethoxyazetidine-1-carboxylate;ethane
CID 143474656
benzyl (3S,4S)-3-(aminomethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 91666693
benzyl 6-oxo-3-azabicyclo[3.2.0]heptane-3-carboxylate
CID 118997388
benzyl (1S,5R)-3,6-diazabicyclo[3.2.0]heptane-3-carboxylate
CID 27281884
benzyl 6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carboxylate
CID 178029829
benzyl 3-(aminomethyl)azetidine-1-carboxylate;hydrochloride
CID 44828813
(3aR,6aR)-5-phenylmethoxycarbonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylic acid
CID 142720701

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5S,6S)-3-phenylmethoxycarbonyl-3-azabicyclo[3.2.1]octan-6-yl]acetic acid?
The IUPAC name of 2-[(1S,5S,6S)-3-phenylmethoxycarbonyl-3-azabicyclo[3.2.1]octan-6-yl]acetic acid (CID 167742407) is 2-[(1S,5S,6S)-3-phenylmethoxycarbonyl-3-azabicyclo[3.2.1]octan-6-yl]acetic acid.
What is the SMILES notation for 2-[(1S,5S,6S)-3-phenylmethoxycarbonyl-3-azabicyclo[3.2.1]octan-6-yl]acetic acid?
The canonical SMILES for 2-[(1S,5S,6S)-3-phenylmethoxycarbonyl-3-azabicyclo[3.2.1]octan-6-yl]acetic acid is O=C(O)C[C@@H]1C[C@H]2C[C@@H]1CN(C(=O)OCc1ccccc1)C2.
What is the InChIKey of 2-[(1S,5S,6S)-3-phenylmethoxycarbonyl-3-azabicyclo[3.2.1]octan-6-yl]acetic acid?
The InChIKey is OTVVGGUZWJCIEB-SOUVJXGZSA-N. The full InChI is InChI=1S/C17H21NO4/c19-16(20)8-14-6-13-7-15(14)10-18(9-13)17(21)22-11-12-4-2-1-3-5-12/h1-5,13-15H,6-11H2,(H,19,20)/t13-,14-,15+/m0/s1.
What are the key properties of 2-[(1S,5S,6S)-3-phenylmethoxycarbonyl-3-azabicyclo[3.2.1]octan-6-yl]acetic acid?
2-[(1S,5S,6S)-3-phenylmethoxycarbonyl-3-azabicyclo[3.2.1]octan-6-yl]acetic acid has a molecular weight of 303.36 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5S,6S)-3-phenylmethoxycarbonyl-3-azabicyclo[3.2.1]octan-6-yl]acetic acid is sourced from PubChem (CID 167742407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).