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

C16H21FN2O3 — CID 58253796

IUPAC(2S)-3-[(1R,4R)-5-[(3-fluorophenyl)methyl]-6-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoic acid
SMILESC[C@@H](CN1C[C@H]2C[C@@H]1C(O)N2Cc1cccc(F)c1)C(=O)O
InChIInChI=1S/C16H21FN2O3/c1-10(16(21)22)7-18-9-13-6-14(18)15(20)19(13)8-11-3-2-4-12(17)5-11/h2-5,10,13-15,20H,6-9H2,1H3,(H,21,22)/t10-,13+,14+,15?/m0/s1
InChIKeyLPLZVLUARPCPFP-UFRIHLNFSA-N
MW308.35 g/mol
LogP1.12
Rot. Bonds5

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

(2S)-3-[(1R,4R)-5-[(3-fluorophenyl)methyl]-6-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoic acid (PubChem CID 58253796) has the molecular formula C16H21FN2O3 and a molecular weight of 308.35 g/mol. Its IUPAC name is (2S)-3-[(1R,4R)-5-[(3-fluorophenyl)methyl]-6-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S)-3-[(1R,4R)-5-[(3-fluorophenyl)methyl]-6-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoic acid
PubChem CID58253796
Molecular FormulaC16H21FN2O3
Molecular Weight308.35 g/mol
Exact Mass308.15
IUPAC Name(2S)-3-[(1R,4R)-5-[(3-fluorophenyl)methyl]-6-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoic acid
SMILESC[C@@H](CN1C[C@H]2C[C@@H]1C(O)N2Cc1cccc(F)c1)C(=O)O
InChIInChI=1S/C16H21FN2O3/c1-10(16(21)22)7-18-9-13-6-14(18)15(20)19(13)8-11-3-2-4-12(17)5-11/h2-5,10,13-15,20H,6-9H2,1H3,(H,21,22)/t10-,13+,14+,15?/m0/s1
InChIKeyLPLZVLUARPCPFP-UFRIHLNFSA-N
XLogP1.12
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.35
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-3-[(1R,4R)-5-[(3-fluorophenyl)methyl]-6-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoate
CID 58253659
methyl (2S)-3-[(1S,4S)-5-[(3-fluorophenyl)methyl]-6-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoate
CID 70641792
(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
[1-[[1-[(3-Fluorophenyl)methyl]pyrrolidin-2-yl]methyl]pyrrolidin-2-yl]methanol
CID 111753155
[1-[[1-[(2-Fluorophenyl)methyl]pyrrolidin-2-yl]methyl]pyrrolidin-2-yl]methanol
CID 111753193
[1-[[1-[(2,3-Difluorophenyl)methyl]pyrrolidin-2-yl]methyl]pyrrolidin-2-yl]methanol
CID 111753197
[1-[[1-[(4-Fluorophenyl)methyl]pyrrolidin-2-yl]methyl]pyrrolidin-2-yl]methanol
CID 111781099

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(1R,4R)-5-[(3-fluorophenyl)methyl]-6-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoic acid?
The IUPAC name of (2S)-3-[(1R,4R)-5-[(3-fluorophenyl)methyl]-6-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoic acid (CID 58253796) is (2S)-3-[(1R,4R)-5-[(3-fluorophenyl)methyl]-6-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoic acid.
What is the SMILES notation for (2S)-3-[(1R,4R)-5-[(3-fluorophenyl)methyl]-6-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoic acid?
The canonical SMILES for (2S)-3-[(1R,4R)-5-[(3-fluorophenyl)methyl]-6-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoic acid is C[C@@H](CN1C[C@H]2C[C@@H]1C(O)N2Cc1cccc(F)c1)C(=O)O.
What is the InChIKey of (2S)-3-[(1R,4R)-5-[(3-fluorophenyl)methyl]-6-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoic acid?
The InChIKey is LPLZVLUARPCPFP-UFRIHLNFSA-N. The full InChI is InChI=1S/C16H21FN2O3/c1-10(16(21)22)7-18-9-13-6-14(18)15(20)19(13)8-11-3-2-4-12(17)5-11/h2-5,10,13-15,20H,6-9H2,1H3,(H,21,22)/t10-,13+,14+,15?/m0/s1.
What are the key properties of (2S)-3-[(1R,4R)-5-[(3-fluorophenyl)methyl]-6-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoic acid?
(2S)-3-[(1R,4R)-5-[(3-fluorophenyl)methyl]-6-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoic acid has a molecular weight of 308.35 g/mol, XLogP of 1.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(1R,4R)-5-[(3-fluorophenyl)methyl]-6-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoic acid is sourced from PubChem (CID 58253796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).