9H-fluoren-9-ylmethyl 7-[2-(2,5-difluorophenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

C30H27F2NO4 — CID 171947520

IUPAC9H-fluoren-9-ylmethyl 7-[2-(2,5-difluorophenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESO=C(Cc1cc(F)ccc1F)C1CC2COCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C30H27F2NO4/c31-20-9-10-28(32)18(11-20)14-29(34)19-12-21-15-36-16-22(13-19)33(21)30(35)37-17-27-25-7-3-1-5-23(25)24-6-2-4-8-26(24)27/h1-11,19,21-22,27H,12-17H2
InChIKeyUCPRAQULMZSTAW-UHFFFAOYSA-N
MW503.55 g/mol
LogP5.50
Rot. Bonds5

About 9H-fluoren-9-ylmethyl 7-[2-(2,5-difluorophenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

9H-fluoren-9-ylmethyl 7-[2-(2,5-difluorophenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171947520) has the molecular formula C30H27F2NO4 and a molecular weight of 503.55 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 7-[2-(2,5-difluorophenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 7-[2-(2,5-difluorophenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171947520
Molecular FormulaC30H27F2NO4
Molecular Weight503.55 g/mol
Exact Mass503.19
IUPAC Name9H-fluoren-9-ylmethyl 7-[2-(2,5-difluorophenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESO=C(Cc1cc(F)ccc1F)C1CC2COCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C30H27F2NO4/c31-20-9-10-28(32)18(11-20)14-29(34)19-12-21-15-36-16-22(13-19)33(21)30(35)37-17-27-25-7-3-1-5-23(25)24-6-2-4-8-26(24)27/h1-11,19,21-22,27H,12-17H2
InChIKeyUCPRAQULMZSTAW-UHFFFAOYSA-N
XLogP5.50
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.55
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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-(2,3,4,5,6-pentafluorophenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171943042
9H-fluoren-9-ylmethyl 3-[2-(5-fluoro-2-methylphenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171948149
9H-fluoren-9-ylmethyl 7-(2-fluoro-6-methoxybenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171947299
9H-fluoren-9-ylmethyl 7-(2-methylpropanoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938881
9H-fluoren-9-ylmethyl 7-(3,5-difluoro-2-methoxybenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171940568
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-(3,3-dimethoxybutanoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171950031
9H-fluoren-9-ylmethyl 3-[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171942948
9H-fluoren-9-ylmethyl 7-(2-aminoethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937160
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-(5-methylhexanoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937913

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 7-[2-(2,5-difluorophenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl 7-[2-(2,5-difluorophenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171947520) is 9H-fluoren-9-ylmethyl 7-[2-(2,5-difluorophenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 7-[2-(2,5-difluorophenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 7-[2-(2,5-difluorophenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is O=C(Cc1cc(F)ccc1F)C1CC2COCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl 7-[2-(2,5-difluorophenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is UCPRAQULMZSTAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F2NO4/c31-20-9-10-28(32)18(11-20)14-29(34)19-12-21-15-36-16-22(13-19)33(21)30(35)37-17-27-25-7-3-1-5-23(25)24-6-2-4-8-26(24)27/h1-11,19,21-22,27H,12-17H2.
What are the key properties of 9H-fluoren-9-ylmethyl 7-[2-(2,5-difluorophenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
9H-fluoren-9-ylmethyl 7-[2-(2,5-difluorophenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 503.55 g/mol, XLogP of 5.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl 7-[2-(2,5-difluorophenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171947520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).