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

C16H18F2N2O4 — CID 135109797

IUPAC2-[(1S,5S)-9-(2,3-difluorobenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
SMILESO=C(O)CN1C[C@@H]2COC[C@H](C1)N(C(=O)c1cccc(F)c1F)C2
InChIInChI=1S/C16H18F2N2O4/c17-13-3-1-2-12(15(13)18)16(23)20-5-10-4-19(7-14(21)22)6-11(20)9-24-8-10/h1-3,10-11H,4-9H2,(H,21,22)/t10-,11-/m0/s1
InChIKeyXNHNALQXNNAUGQ-QWRGUYRKSA-N
MW340.33 g/mol
LogP0.82
Rot. Bonds3

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

2-[(1S,5S)-9-(2,3-difluorobenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid (PubChem CID 135109797) has the molecular formula C16H18F2N2O4 and a molecular weight of 340.33 g/mol. Its IUPAC name is 2-[(1S,5S)-9-(2,3-difluorobenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S,5S)-9-(2,3-difluorobenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
PubChem CID135109797
Molecular FormulaC16H18F2N2O4
Molecular Weight340.33 g/mol
Exact Mass340.12
IUPAC Name2-[(1S,5S)-9-(2,3-difluorobenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
SMILESO=C(O)CN1C[C@@H]2COC[C@H](C1)N(C(=O)c1cccc(F)c1F)C2
InChIInChI=1S/C16H18F2N2O4/c17-13-3-1-2-12(15(13)18)16(23)20-5-10-4-19(7-14(21)22)6-11(20)9-24-8-10/h1-3,10-11H,4-9H2,(H,21,22)/t10-,11-/m0/s1
InChIKeyXNHNALQXNNAUGQ-QWRGUYRKSA-N
XLogP0.82
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5S)-9-(2,3-difluorobenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid?
The IUPAC name of 2-[(1S,5S)-9-(2,3-difluorobenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid (CID 135109797) is 2-[(1S,5S)-9-(2,3-difluorobenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid.
What is the SMILES notation for 2-[(1S,5S)-9-(2,3-difluorobenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid?
The canonical SMILES for 2-[(1S,5S)-9-(2,3-difluorobenzoyl)-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(C(=O)c1cccc(F)c1F)C2.
What is the InChIKey of 2-[(1S,5S)-9-(2,3-difluorobenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid?
The InChIKey is XNHNALQXNNAUGQ-QWRGUYRKSA-N. The full InChI is InChI=1S/C16H18F2N2O4/c17-13-3-1-2-12(15(13)18)16(23)20-5-10-4-19(7-14(21)22)6-11(20)9-24-8-10/h1-3,10-11H,4-9H2,(H,21,22)/t10-,11-/m0/s1.
What are the key properties of 2-[(1S,5S)-9-(2,3-difluorobenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid?
2-[(1S,5S)-9-(2,3-difluorobenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid has a molecular weight of 340.33 g/mol, XLogP of 0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5S)-9-(2,3-difluorobenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid is sourced from PubChem (CID 135109797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).