9H-fluoren-9-ylmethyl 7-hydroxy-7-(5-methoxy-2-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

C30H31NO5 — CID 171961382

IUPAC9H-fluoren-9-ylmethyl 7-hydroxy-7-(5-methoxy-2-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCOc1ccc(C)c(C2(O)CC3COCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C30H31NO5/c1-19-11-12-22(34-2)13-28(19)30(33)14-20-16-35-17-21(15-30)31(20)29(32)36-18-27-25-9-5-3-7-23(25)24-8-4-6-10-26(24)27/h3-13,20-21,27,33H,14-18H2,1-2H3
InChIKeyBUANJWHSTGJWDH-UHFFFAOYSA-N
MW485.58 g/mol
LogP5.00
Rot. Bonds4

About 9H-fluoren-9-ylmethyl 7-hydroxy-7-(5-methoxy-2-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

9H-fluoren-9-ylmethyl 7-hydroxy-7-(5-methoxy-2-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171961382) has the molecular formula C30H31NO5 and a molecular weight of 485.58 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 7-hydroxy-7-(5-methoxy-2-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 7-hydroxy-7-(5-methoxy-2-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171961382
Molecular FormulaC30H31NO5
Molecular Weight485.58 g/mol
Exact Mass485.22
IUPAC Name9H-fluoren-9-ylmethyl 7-hydroxy-7-(5-methoxy-2-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCOc1ccc(C)c(C2(O)CC3COCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C30H31NO5/c1-19-11-12-22(34-2)13-28(19)30(33)14-20-16-35-17-21(15-30)31(20)29(32)36-18-27-25-9-5-3-7-23(25)24-8-4-6-10-26(24)27/h3-13,20-21,27,33H,14-18H2,1-2H3
InChIKeyBUANJWHSTGJWDH-UHFFFAOYSA-N
XLogP5.00
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.58
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

9H-fluoren-9-ylmethyl 7-(5-fluoro-2-methylphenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171959252
9H-fluoren-9-ylmethyl 7-hydroxy-7-(4-methoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171958405
benzyl 7-hydroxy-7-(5-methoxy-2-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171961384
9H-fluoren-9-ylmethyl 7-hydroxy-7-(4-methyl-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171964421
9H-fluoren-9-ylmethyl 7-(4-fluoro-2,6-dimethylphenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171962289
9H-fluoren-9-ylmethyl 7-(4-fluoro-3,5-dimethylphenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171962362
9H-fluoren-9-ylmethyl 7-(5-cyano-2-methoxyphenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171953984
benzyl 7-hydroxy-7-(4-methoxy-2-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171961359
9H-fluoren-9-ylmethyl 7-hydroxy-7-(4-propan-2-yloxyphenyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171954830
9H-fluoren-9-ylmethyl 7-hydroxy-7-[4-(methoxymethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171961407
9H-fluoren-9-ylmethyl 7-hydroxy-7-(3,4,5-trifluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171962462
9H-fluoren-9-ylmethyl 7-hydroxy-7-(oxetan-3-yl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171952340

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 7-hydroxy-7-(5-methoxy-2-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl 7-hydroxy-7-(5-methoxy-2-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171961382) is 9H-fluoren-9-ylmethyl 7-hydroxy-7-(5-methoxy-2-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 7-hydroxy-7-(5-methoxy-2-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 7-hydroxy-7-(5-methoxy-2-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is COc1ccc(C)c(C2(O)CC3COCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)c1.
What is the InChIKey of 9H-fluoren-9-ylmethyl 7-hydroxy-7-(5-methoxy-2-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is BUANJWHSTGJWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO5/c1-19-11-12-22(34-2)13-28(19)30(33)14-20-16-35-17-21(15-30)31(20)29(32)36-18-27-25-9-5-3-7-23(25)24-8-4-6-10-26(24)27/h3-13,20-21,27,33H,14-18H2,1-2H3.
What are the key properties of 9H-fluoren-9-ylmethyl 7-hydroxy-7-(5-methoxy-2-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
9H-fluoren-9-ylmethyl 7-hydroxy-7-(5-methoxy-2-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 485.58 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl 7-hydroxy-7-(5-methoxy-2-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171961382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).