9H-fluoren-9-ylmethyl 3-(1-methylpyrazole-3-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate

C27H27N3O3 — CID 171937553

IUPAC9H-fluoren-9-ylmethyl 3-(1-methylpyrazole-3-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCn1ccc(C(=O)C2CC3CCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)n1
InChIInChI=1S/C27H27N3O3/c1-29-13-12-25(28-29)26(31)17-14-18-10-11-19(15-17)30(18)27(32)33-16-24-22-8-4-2-6-20(22)21-7-3-5-9-23(21)24/h2-9,12-13,17-19,24H,10-11,14-16H2,1H3
InChIKeyFHPJCWKTNSSHJC-UHFFFAOYSA-N
MW441.53 g/mol
LogP4.79
Rot. Bonds4

About 9H-fluoren-9-ylmethyl 3-(1-methylpyrazole-3-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate

9H-fluoren-9-ylmethyl 3-(1-methylpyrazole-3-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171937553) has the molecular formula C27H27N3O3 and a molecular weight of 441.53 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-(1-methylpyrazole-3-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 3-(1-methylpyrazole-3-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171937553
Molecular FormulaC27H27N3O3
Molecular Weight441.53 g/mol
Exact Mass441.21
IUPAC Name9H-fluoren-9-ylmethyl 3-(1-methylpyrazole-3-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCn1ccc(C(=O)C2CC3CCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)n1
InChIInChI=1S/C27H27N3O3/c1-29-13-12-25(28-29)26(31)17-14-18-10-11-19(15-17)30(18)27(32)33-16-24-22-8-4-2-6-20(22)21-7-3-5-9-23(21)24/h2-9,12-13,17-19,24H,10-11,14-16H2,1H3
InChIKeyFHPJCWKTNSSHJC-UHFFFAOYSA-N
XLogP4.79
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 9H-fluoren-9-ylmethyl 3-(1-methylpyrazole-3-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

9H-fluoren-9-ylmethyl 3-(5-fluoro-6-methylpyridine-2-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171943796
benzyl 3-(1-methylpyrazole-3-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937565
9H-fluoren-9-ylmethyl 3-(2-methylpyrimidine-5-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171950703
9H-fluoren-9-ylmethyl 3-(1-propylpyrazole-4-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171944044
9H-fluoren-9-ylmethyl 3-(imidazo[1,2-a]pyridine-3-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171945763
9H-fluoren-9-ylmethyl 3-(4-methoxybenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171944193
9H-fluoren-9-ylmethyl 3-(3-methylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171950869
9H-fluoren-9-ylmethyl 3-but-3-ynoyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171938954
9H-fluoren-9-ylmethyl 3-(4-fluoro-3,5-dimethylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171948163
9H-fluoren-9-ylmethyl 3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171937278
9H-fluoren-9-ylmethyl 3-nonanoyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171945338
9H-fluoren-9-ylmethyl 3-(4-trimethylsilylbenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171941324

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 3-(1-methylpyrazole-3-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl 3-(1-methylpyrazole-3-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171937553) is 9H-fluoren-9-ylmethyl 3-(1-methylpyrazole-3-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 3-(1-methylpyrazole-3-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 3-(1-methylpyrazole-3-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate is Cn1ccc(C(=O)C2CC3CCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)n1.
What is the InChIKey of 9H-fluoren-9-ylmethyl 3-(1-methylpyrazole-3-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is FHPJCWKTNSSHJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3/c1-29-13-12-25(28-29)26(31)17-14-18-10-11-19(15-17)30(18)27(32)33-16-24-22-8-4-2-6-20(22)21-7-3-5-9-23(21)24/h2-9,12-13,17-19,24H,10-11,14-16H2,1H3.
What are the key properties of 9H-fluoren-9-ylmethyl 3-(1-methylpyrazole-3-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
9H-fluoren-9-ylmethyl 3-(1-methylpyrazole-3-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 441.53 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl 3-(1-methylpyrazole-3-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171937553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).