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

C17H20F2N2O5 — CID 135096080

IUPAC2-[(1S,5S)-9-[2-(difluoromethoxy)benzoyl]-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)c1ccccc1OC(F)F)C2
InChIInChI=1S/C17H20F2N2O5/c18-17(19)26-14-4-2-1-3-13(14)16(24)21-6-11-5-20(8-15(22)23)7-12(21)10-25-9-11/h1-4,11-12,17H,5-10H2,(H,22,23)/t11-,12-/m0/s1
InChIKeyYFGAFRJOBZWRNT-RYUDHWBXSA-N
MW370.35 g/mol
LogP1.15
Rot. Bonds5

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

2-[(1S,5S)-9-[2-(difluoromethoxy)benzoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid (PubChem CID 135096080) has the molecular formula C17H20F2N2O5 and a molecular weight of 370.35 g/mol. Its IUPAC name is 2-[(1S,5S)-9-[2-(difluoromethoxy)benzoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S,5S)-9-[2-(difluoromethoxy)benzoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
PubChem CID135096080
Molecular FormulaC17H20F2N2O5
Molecular Weight370.35 g/mol
Exact Mass370.13
IUPAC Name2-[(1S,5S)-9-[2-(difluoromethoxy)benzoyl]-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)c1ccccc1OC(F)F)C2
InChIInChI=1S/C17H20F2N2O5/c18-17(19)26-14-4-2-1-3-13(14)16(24)21-6-11-5-20(8-15(22)23)7-12(21)10-25-9-11/h1-4,11-12,17H,5-10H2,(H,22,23)/t11-,12-/m0/s1
InChIKeyYFGAFRJOBZWRNT-RYUDHWBXSA-N
XLogP1.15
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.35
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(1S,5S)-9-(2,3-difluorobenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
CID 135109797
2-[(1S,5S)-9-[4-(dimethylamino)benzoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
CID 156584633
2-[(1S,5S)-9-(1H-indole-6-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
CID 135097309
2-[(1S,5S)-9-(2-methoxyphenyl)sulfonyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
CID 135091352
2-[(1S,5S)-9-[3-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
CID 135089358
2-[(1S,5S)-9-(3-hydroxy-5-methoxybenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
CID 135100484
formic acid;2-[(1S,5S)-9-(4-methylsulfonylbenzoyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
CID 166599771
(2S)-1-[2-(difluoromethoxy)benzoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 61153085
(1S,4R,8R)-9-[2-(difluoromethoxy)benzoyl]-4-phenyl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154818065
2-[(1S,5S)-9-[2-(3,4-dichlorophenyl)acetyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
CID 165426440
2-[(1S,5S)-9-(1-benzylpiperidin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
CID 164689003
[2-(aminomethyl)morpholin-4-yl]-[2-(difluoromethoxy)phenyl]methanone
CID 61337007

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5S)-9-[2-(difluoromethoxy)benzoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid?
The IUPAC name of 2-[(1S,5S)-9-[2-(difluoromethoxy)benzoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid (CID 135096080) is 2-[(1S,5S)-9-[2-(difluoromethoxy)benzoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid.
What is the SMILES notation for 2-[(1S,5S)-9-[2-(difluoromethoxy)benzoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid?
The canonical SMILES for 2-[(1S,5S)-9-[2-(difluoromethoxy)benzoyl]-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)c1ccccc1OC(F)F)C2.
What is the InChIKey of 2-[(1S,5S)-9-[2-(difluoromethoxy)benzoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid?
The InChIKey is YFGAFRJOBZWRNT-RYUDHWBXSA-N. The full InChI is InChI=1S/C17H20F2N2O5/c18-17(19)26-14-4-2-1-3-13(14)16(24)21-6-11-5-20(8-15(22)23)7-12(21)10-25-9-11/h1-4,11-12,17H,5-10H2,(H,22,23)/t11-,12-/m0/s1.
What are the key properties of 2-[(1S,5S)-9-[2-(difluoromethoxy)benzoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid?
2-[(1S,5S)-9-[2-(difluoromethoxy)benzoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid has a molecular weight of 370.35 g/mol, XLogP of 1.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5S)-9-[2-(difluoromethoxy)benzoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid is sourced from PubChem (CID 135096080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).