2-[(1S,5S)-9-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid

C19H23N3O4 — CID 164698427

IUPAC2-[(1S,5S)-9-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
SMILESO=C(O)CN1C[C@@H]2COC[C@H](C1)N(Cc1coc(-c3ccccc3)n1)C2
InChIInChI=1S/C19H23N3O4/c23-18(24)10-21-6-14-7-22(17(9-21)13-25-11-14)8-16-12-26-19(20-16)15-4-2-1-3-5-15/h1-5,12,14,17H,6-11,13H2,(H,23,24)/t14-,17-/m0/s1
InChIKeyVECFIXFVHPNUPF-YOEHRIQHSA-N
MW357.41 g/mol
LogP1.56
Rot. Bonds5

About 2-[(1S,5S)-9-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid

2-[(1S,5S)-9-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid (PubChem CID 164698427) has the molecular formula C19H23N3O4 and a molecular weight of 357.41 g/mol. Its IUPAC name is 2-[(1S,5S)-9-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S,5S)-9-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
PubChem CID164698427
Molecular FormulaC19H23N3O4
Molecular Weight357.41 g/mol
Exact Mass357.17
IUPAC Name2-[(1S,5S)-9-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
SMILESO=C(O)CN1C[C@@H]2COC[C@H](C1)N(Cc1coc(-c3ccccc3)n1)C2
InChIInChI=1S/C19H23N3O4/c23-18(24)10-21-6-14-7-22(17(9-21)13-25-11-14)8-16-12-26-19(20-16)15-4-2-1-3-5-15/h1-5,12,14,17H,6-11,13H2,(H,23,24)/t14-,17-/m0/s1
InChIKeyVECFIXFVHPNUPF-YOEHRIQHSA-N
XLogP1.56
TPSA79.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(1S,5S)-9-[(1-ethylpyrazol-3-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
CID 135110293
(3S,4R)-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]pyrrolidine-3,4-diol
CID 79411338
2-[(1S,5S)-9-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
CID 165419406
2-[(1S,5S)-9-[[3-(2-hydroxyethoxy)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
CID 135092055
2-[(1S,5S)-9-[(1,5-dimethylpyrazol-4-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
CID 135117333
4-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]pyrrolidine-3-carboxylic acid
CID 63720352
2-[(1S,5S)-9-[[2-(3-imidazol-1-ylpropoxy)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
CID 164694277
2-[(1S,5S)-9-[(2-chloro-5-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
CID 157016652
2-[(1S,5S)-9-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
CID 157014411
2-[(1S,5S)-9-[[2-(ethylamino)pyrimidin-5-yl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
CID 135090134
2-[(1S,5S)-9-(1-benzylpiperidin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
CID 164689003
7-phenyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1,4-diazepan-5-one
CID 71880430

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5S)-9-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid?
The IUPAC name of 2-[(1S,5S)-9-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid (CID 164698427) is 2-[(1S,5S)-9-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid.
What is the SMILES notation for 2-[(1S,5S)-9-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid?
The canonical SMILES for 2-[(1S,5S)-9-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid is O=C(O)CN1C[C@@H]2COC[C@H](C1)N(Cc1coc(-c3ccccc3)n1)C2.
What is the InChIKey of 2-[(1S,5S)-9-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid?
The InChIKey is VECFIXFVHPNUPF-YOEHRIQHSA-N. The full InChI is InChI=1S/C19H23N3O4/c23-18(24)10-21-6-14-7-22(17(9-21)13-25-11-14)8-16-12-26-19(20-16)15-4-2-1-3-5-15/h1-5,12,14,17H,6-11,13H2,(H,23,24)/t14-,17-/m0/s1.
What are the key properties of 2-[(1S,5S)-9-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid?
2-[(1S,5S)-9-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid has a molecular weight of 357.41 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5S)-9-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid is sourced from PubChem (CID 164698427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).