9H-fluoren-9-ylmethyl 3-(1-propylpyrazole-4-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate

C29H31N3O3 — CID 171944044

IUPAC9H-fluoren-9-ylmethyl 3-(1-propylpyrazole-4-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCCn1cc(C(=O)C2CC3CCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)cn1
InChIInChI=1S/C29H31N3O3/c1-2-13-31-17-20(16-30-31)28(33)19-14-21-11-12-22(15-19)32(21)29(34)35-18-27-25-9-5-3-7-23(25)24-8-4-6-10-26(24)27/h3-10,16-17,19,21-22,27H,2,11-15,18H2,1H3
InChIKeyCQFIYIXIFCGUOP-UHFFFAOYSA-N
MW469.59 g/mol
LogP5.67
Rot. Bonds6

About 9H-fluoren-9-ylmethyl 3-(1-propylpyrazole-4-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate

9H-fluoren-9-ylmethyl 3-(1-propylpyrazole-4-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171944044) has the molecular formula C29H31N3O3 and a molecular weight of 469.59 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-(1-propylpyrazole-4-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 3-(1-propylpyrazole-4-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171944044
Molecular FormulaC29H31N3O3
Molecular Weight469.59 g/mol
Exact Mass469.24
IUPAC Name9H-fluoren-9-ylmethyl 3-(1-propylpyrazole-4-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCCn1cc(C(=O)C2CC3CCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)cn1
InChIInChI=1S/C29H31N3O3/c1-2-13-31-17-20(16-30-31)28(33)19-14-21-11-12-22(15-19)32(21)29(34)35-18-27-25-9-5-3-7-23(25)24-8-4-6-10-26(24)27/h3-10,16-17,19,21-22,27H,2,11-15,18H2,1H3
InChIKeyCQFIYIXIFCGUOP-UHFFFAOYSA-N
XLogP5.67
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.59
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 9H-fluoren-9-ylmethyl 3-(1-propylpyrazole-4-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

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-methylpyrazole-3-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171937553
9H-fluoren-9-ylmethyl 3-(4-methoxybenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171944193
9H-fluoren-9-ylmethyl 3-nonanoyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171945338
9H-fluoren-9-ylmethyl 3-(2-cyanoacetyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171938816
9H-fluoren-9-ylmethyl 3-(3-methylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171950869
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-(4-trimethylsilylbenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171941324
9H-fluoren-9-ylmethyl 3-(isoquinoline-6-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171941905
9H-fluoren-9-ylmethyl 3-but-3-ynoyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171938954
9H-fluoren-9-ylmethyl 3-(3-ethoxypropanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171938451
9H-fluoren-9-ylmethyl 3-(4-fluoro-3-methylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171945117

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 3-(1-propylpyrazole-4-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl 3-(1-propylpyrazole-4-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171944044) is 9H-fluoren-9-ylmethyl 3-(1-propylpyrazole-4-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 3-(1-propylpyrazole-4-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 3-(1-propylpyrazole-4-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate is CCCn1cc(C(=O)C2CC3CCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)cn1.
What is the InChIKey of 9H-fluoren-9-ylmethyl 3-(1-propylpyrazole-4-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is CQFIYIXIFCGUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O3/c1-2-13-31-17-20(16-30-31)28(33)19-14-21-11-12-22(15-19)32(21)29(34)35-18-27-25-9-5-3-7-23(25)24-8-4-6-10-26(24)27/h3-10,16-17,19,21-22,27H,2,11-15,18H2,1H3.
What are the key properties of 9H-fluoren-9-ylmethyl 3-(1-propylpyrazole-4-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
9H-fluoren-9-ylmethyl 3-(1-propylpyrazole-4-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 469.59 g/mol, XLogP of 5.67, 6 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-propylpyrazole-4-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171944044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).