methyl (2S)-3-[(1S,4S)-5-[(3-fluorophenyl)methyl]-6-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoate

C17H23FN2O3 — CID 70641792

IUPACmethyl (2S)-3-[(1S,4S)-5-[(3-fluorophenyl)methyl]-6-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoate
SMILESCOC(=O)[C@@H](C)CN1C[C@@H]2C[C@H]1C(O)N2Cc1cccc(F)c1
InChIInChI=1S/C17H23FN2O3/c1-11(17(22)23-2)8-19-10-14-7-15(19)16(21)20(14)9-12-4-3-5-13(18)6-12/h3-6,11,14-16,21H,7-10H2,1-2H3/t11-,14-,15-,16?/m0/s1
InChIKeyYLLDRRYTCMGEMG-IVOGBMLRSA-N
MW322.38 g/mol
LogP1.21
Rot. Bonds5

About methyl (2S)-3-[(1S,4S)-5-[(3-fluorophenyl)methyl]-6-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoate

methyl (2S)-3-[(1S,4S)-5-[(3-fluorophenyl)methyl]-6-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoate (PubChem CID 70641792) has the molecular formula C17H23FN2O3 and a molecular weight of 322.38 g/mol. Its IUPAC name is methyl (2S)-3-[(1S,4S)-5-[(3-fluorophenyl)methyl]-6-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[(1S,4S)-5-[(3-fluorophenyl)methyl]-6-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoate
PubChem CID70641792
Molecular FormulaC17H23FN2O3
Molecular Weight322.38 g/mol
Exact Mass322.17
IUPAC Namemethyl (2S)-3-[(1S,4S)-5-[(3-fluorophenyl)methyl]-6-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoate
SMILESCOC(=O)[C@@H](C)CN1C[C@@H]2C[C@H]1C(O)N2Cc1cccc(F)c1
InChIInChI=1S/C17H23FN2O3/c1-11(17(22)23-2)8-19-10-14-7-15(19)16(21)20(14)9-12-4-3-5-13(18)6-12/h3-6,11,14-16,21H,7-10H2,1-2H3/t11-,14-,15-,16?/m0/s1
InChIKeyYLLDRRYTCMGEMG-IVOGBMLRSA-N
XLogP1.21
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4aR,7aS)-6-[(4-fluorophenyl)methyl]-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
CID 127023382
methyl (2S)-3-[(1R,4R)-5-[(3-fluorophenyl)methyl]-6-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoate
CID 58253659
(2S)-3-[(1R,4R)-5-[(3-fluorophenyl)methyl]-6-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoic acid
CID 58253796
(2S)-3-[(1S,4S)-5-[(3-fluorophenyl)methyl]-6-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoic acid
CID 70641797
3-[(1S,4S)-5-[(3-fluorophenyl)methyl]-6-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 70646454
methyl 3-[(1S,4S)-5-[(3-fluorophenyl)methyl]-6-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 70646455
tert-butyl (1S,4S)-5-benzyl-6-(2,2,2-trifluoro-1-hydroxyethyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 176377629
tert-butyl (1S,4S)-5-benzyl-6-(2,2-difluoro-1-hydroxyethyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 177333600
tert-butyl (1S,4S,6R)-5-benzyl-6-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 177333684
(3aS*,6aS*)-2-(3,4-difluorobenzyl)-5-(tetrahydro-2H-pyran-4-yl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
CID 72873964
1-(4-fluorobenzyl)-4-(tetrahydro-2H-pyran-4-yl)-1,4-diazepane-6-carboxylic acid
CID 74231187
(6R)-1-[(4-fluorophenyl)methyl]-4-(oxan-4-yl)-1,4-diazepane-6-carboxylic acid
CID 97842304

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[(1S,4S)-5-[(3-fluorophenyl)methyl]-6-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoate?
The IUPAC name of methyl (2S)-3-[(1S,4S)-5-[(3-fluorophenyl)methyl]-6-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoate (CID 70641792) is methyl (2S)-3-[(1S,4S)-5-[(3-fluorophenyl)methyl]-6-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoate.
What is the SMILES notation for methyl (2S)-3-[(1S,4S)-5-[(3-fluorophenyl)methyl]-6-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoate?
The canonical SMILES for methyl (2S)-3-[(1S,4S)-5-[(3-fluorophenyl)methyl]-6-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoate is COC(=O)[C@@H](C)CN1C[C@@H]2C[C@H]1C(O)N2Cc1cccc(F)c1.
What is the InChIKey of methyl (2S)-3-[(1S,4S)-5-[(3-fluorophenyl)methyl]-6-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoate?
The InChIKey is YLLDRRYTCMGEMG-IVOGBMLRSA-N. The full InChI is InChI=1S/C17H23FN2O3/c1-11(17(22)23-2)8-19-10-14-7-15(19)16(21)20(14)9-12-4-3-5-13(18)6-12/h3-6,11,14-16,21H,7-10H2,1-2H3/t11-,14-,15-,16?/m0/s1.
What are the key properties of methyl (2S)-3-[(1S,4S)-5-[(3-fluorophenyl)methyl]-6-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoate?
methyl (2S)-3-[(1S,4S)-5-[(3-fluorophenyl)methyl]-6-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoate has a molecular weight of 322.38 g/mol, XLogP of 1.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[(1S,4S)-5-[(3-fluorophenyl)methyl]-6-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoate is sourced from PubChem (CID 70641792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).