9H-fluoren-9-ylmethyl 3-but-3-ynyl-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate

C27H29NO3 — CID 171952618

IUPAC9H-fluoren-9-ylmethyl 3-but-3-ynyl-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESC#CCCC1(O)CC2CCCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H29NO3/c1-2-3-15-27(30)16-19-9-8-10-20(17-27)28(19)26(29)31-18-25-23-13-6-4-11-21(23)22-12-5-7-14-24(22)25/h1,4-7,11-14,19-20,25,30H,3,8-10,15-18H2
InChIKeyZLCXNVNEEDWCPY-UHFFFAOYSA-N
MW415.53 g/mol
LogP5.10
Rot. Bonds4

About 9H-fluoren-9-ylmethyl 3-but-3-ynyl-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate

9H-fluoren-9-ylmethyl 3-but-3-ynyl-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171952618) has the molecular formula C27H29NO3 and a molecular weight of 415.53 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-but-3-ynyl-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 3-but-3-ynyl-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171952618
Molecular FormulaC27H29NO3
Molecular Weight415.53 g/mol
Exact Mass415.21
IUPAC Name9H-fluoren-9-ylmethyl 3-but-3-ynyl-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESC#CCCC1(O)CC2CCCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H29NO3/c1-2-3-15-27(30)16-19-9-8-10-20(17-27)28(19)26(29)31-18-25-23-13-6-4-11-21(23)22-12-5-7-14-24(22)25/h1,4-7,11-14,19-20,25,30H,3,8-10,15-18H2
InChIKeyZLCXNVNEEDWCPY-UHFFFAOYSA-N
XLogP5.10
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.53
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

9H-fluoren-9-ylmethyl 3-decyl-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171955904
9H-fluoren-9-ylmethyl 3-hydroxy-3-(3-phenylpropyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171962181
9H-fluoren-9-ylmethyl 3-[2-(diethylamino)ethyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171957558
9H-fluoren-9-ylmethyl 3-hydroxy-3-undec-10-enyl-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171962653
9H-fluoren-9-ylmethyl 3-[2-(2-ethoxyphenoxy)ethyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171957064
9H-fluoren-9-ylmethyl 3-hydroxy-3-(4-methylpentyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171952124
9H-fluoren-9-ylmethyl 3-amino-3-carbamoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171936457
9H-fluoren-9-ylmethyl 3-[(4-cyanophenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171960605
9H-fluoren-9-ylmethyl 3-[(3-cyanophenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171960630
9H-fluoren-9-ylmethyl 3-hydroxy-3-oct-2-ynyl-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171959558
9H-fluoren-9-ylmethyl 3-hydroxy-3-(4-phenylbutyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171955477
9H-fluoren-9-ylmethyl 3-[(3,5-dimethoxyphenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171963497

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 3-but-3-ynyl-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl 3-but-3-ynyl-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171952618) is 9H-fluoren-9-ylmethyl 3-but-3-ynyl-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 3-but-3-ynyl-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 3-but-3-ynyl-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate is C#CCCC1(O)CC2CCCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl 3-but-3-ynyl-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is ZLCXNVNEEDWCPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO3/c1-2-3-15-27(30)16-19-9-8-10-20(17-27)28(19)26(29)31-18-25-23-13-6-4-11-21(23)22-12-5-7-14-24(22)25/h1,4-7,11-14,19-20,25,30H,3,8-10,15-18H2.
What are the key properties of 9H-fluoren-9-ylmethyl 3-but-3-ynyl-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
9H-fluoren-9-ylmethyl 3-but-3-ynyl-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 415.53 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl 3-but-3-ynyl-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171952618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).