2-[9-(9H-fluoren-9-ylmethoxycarbonyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ylidene]acetic acid

C24H23NO5 — CID 171951541

IUPAC2-[9-(9H-fluoren-9-ylmethoxycarbonyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ylidene]acetic acid
SMILESO=C(O)C=C1CC2COCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C24H23NO5/c26-23(27)11-15-9-16-12-29-13-17(10-15)25(16)24(28)30-14-22-20-7-3-1-5-18(20)19-6-2-4-8-21(19)22/h1-8,11,16-17,22H,9-10,12-14H2,(H,26,27)
InChIKeyJYWADLOVTKWWOV-UHFFFAOYSA-N
MW405.45 g/mol
LogP3.81
Rot. Bonds3

About 2-[9-(9H-fluoren-9-ylmethoxycarbonyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ylidene]acetic acid

2-[9-(9H-fluoren-9-ylmethoxycarbonyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ylidene]acetic acid (PubChem CID 171951541) has the molecular formula C24H23NO5 and a molecular weight of 405.45 g/mol. Its IUPAC name is 2-[9-(9H-fluoren-9-ylmethoxycarbonyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ylidene]acetic acid.

Molecular Properties

Compound Name2-[9-(9H-fluoren-9-ylmethoxycarbonyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ylidene]acetic acid
PubChem CID171951541
Molecular FormulaC24H23NO5
Molecular Weight405.45 g/mol
Exact Mass405.16
IUPAC Name2-[9-(9H-fluoren-9-ylmethoxycarbonyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ylidene]acetic acid
SMILESO=C(O)C=C1CC2COCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C24H23NO5/c26-23(27)11-15-9-16-12-29-13-17(10-15)25(16)24(28)30-14-22-20-7-3-1-5-18(20)19-6-2-4-8-21(19)22/h1-8,11,16-17,22H,9-10,12-14H2,(H,26,27)
InChIKeyJYWADLOVTKWWOV-UHFFFAOYSA-N
XLogP3.81
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

9H-fluoren-9-ylmethyl 7-(2-aminoethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937160
9-O-(9H-fluoren-9-ylmethyl) 7-O-methyl 3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate
CID 171936324
9H-fluoren-9-ylmethyl 7-(2-methylpropanoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938881
9H-fluoren-9-ylmethyl 7-hydroxy-7-(oxetan-3-yl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171952340
9H-fluoren-9-ylmethyl 7-[2-(2,3,4,5,6-pentafluorophenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171943042
9H-fluoren-9-ylmethyl 3-oxo-4-(trifluoromethyl)-8-oxa-10-azabicyclo[4.3.1]decane-10-carboxylate
CID 171937011
9H-fluoren-9-ylmethyl 7-(4-methylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171950842
9H-fluoren-9-ylmethyl 7-[2-(4-fluorophenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171945112
9H-fluoren-9-ylmethyl 7-[2-(trifluoromethyl)prop-2-enoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938085
9H-fluoren-9-ylmethyl 7-but-3-enyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171967554
9H-fluoren-9-ylmethyl 3-(methoxymethylidene)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171951617
7-O-ethyl 9-O-(9H-fluoren-9-ylmethyl) 7-amino-3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate
CID 171936399

Frequently Asked Questions

What is the IUPAC name of 2-[9-(9H-fluoren-9-ylmethoxycarbonyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ylidene]acetic acid?
The IUPAC name of 2-[9-(9H-fluoren-9-ylmethoxycarbonyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ylidene]acetic acid (CID 171951541) is 2-[9-(9H-fluoren-9-ylmethoxycarbonyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ylidene]acetic acid.
What is the SMILES notation for 2-[9-(9H-fluoren-9-ylmethoxycarbonyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ylidene]acetic acid?
The canonical SMILES for 2-[9-(9H-fluoren-9-ylmethoxycarbonyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ylidene]acetic acid is O=C(O)C=C1CC2COCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 2-[9-(9H-fluoren-9-ylmethoxycarbonyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ylidene]acetic acid?
The InChIKey is JYWADLOVTKWWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO5/c26-23(27)11-15-9-16-12-29-13-17(10-15)25(16)24(28)30-14-22-20-7-3-1-5-18(20)19-6-2-4-8-21(19)22/h1-8,11,16-17,22H,9-10,12-14H2,(H,26,27).
What are the key properties of 2-[9-(9H-fluoren-9-ylmethoxycarbonyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ylidene]acetic acid?
2-[9-(9H-fluoren-9-ylmethoxycarbonyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ylidene]acetic acid has a molecular weight of 405.45 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(9H-fluoren-9-ylmethoxycarbonyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ylidene]acetic acid is sourced from PubChem (CID 171951541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).