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

C21H26N2O5 — CID 135089358

IUPAC2-[(1S,5S)-9-[3-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
SMILESCC(C)(O)C#Cc1cccc(C(=O)N2C[C@H]3COC[C@@H]2CN(CC(=O)O)C3)c1
InChIInChI=1S/C21H26N2O5/c1-21(2,27)7-6-15-4-3-5-17(8-15)20(26)23-10-16-9-22(12-19(24)25)11-18(23)14-28-13-16/h3-5,8,16,18,27H,9-14H2,1-2H3,(H,24,25)/t16-,18-/m0/s1
InChIKeyDYAGZIFXNDXFCM-WMZOPIPTSA-N
MW386.45 g/mol
LogP0.67
Rot. Bonds3

About 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

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 (PubChem CID 135089358) has the molecular formula C21H26N2O5 and a molecular weight of 386.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(1S,5S)-9-[3-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
PubChem CID135089358
Molecular FormulaC21H26N2O5
Molecular Weight386.45 g/mol
Exact Mass386.18
IUPAC Name2-[(1S,5S)-9-[3-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
SMILESCC(C)(O)C#Cc1cccc(C(=O)N2C[C@H]3COC[C@@H]2CN(CC(=O)O)C3)c1
InChIInChI=1S/C21H26N2O5/c1-21(2,27)7-6-15-4-3-5-17(8-15)20(26)23-10-16-9-22(12-19(24)25)11-18(23)14-28-13-16/h3-5,8,16,18,27H,9-14H2,1-2H3,(H,24,25)/t16-,18-/m0/s1
InChIKeyDYAGZIFXNDXFCM-WMZOPIPTSA-N
XLogP0.67
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(O)C#Cc1cccc(C(=O)N2C[C@H]3COC[C@@H]2CN(CC(=O)O)C3)c1.
What is the InChIKey of 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?
The InChIKey is DYAGZIFXNDXFCM-WMZOPIPTSA-N. The full InChI is InChI=1S/C21H26N2O5/c1-21(2,27)7-6-15-4-3-5-17(8-15)20(26)23-10-16-9-22(12-19(24)25)11-18(23)14-28-13-16/h3-5,8,16,18,27H,9-14H2,1-2H3,(H,24,25)/t16-,18-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 386.45 g/mol, XLogP of 0.67, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135089358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).