9H-fluoren-9-ylmethyl 7-hydroxy-7-[4-(methoxymethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

C30H31NO5 — CID 171961407

IUPAC9H-fluoren-9-ylmethyl 7-hydroxy-7-[4-(methoxymethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCOCc1ccc(C2(O)CC3COCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C30H31NO5/c1-34-16-20-10-12-21(13-11-20)30(33)14-22-17-35-18-23(15-30)31(22)29(32)36-19-28-26-8-4-2-6-24(26)25-7-3-5-9-27(25)28/h2-13,22-23,28,33H,14-19H2,1H3
InChIKeyMYDAWTZGZHMMNP-UHFFFAOYSA-N
MW485.58 g/mol
LogP4.83
Rot. Bonds5

About 9H-fluoren-9-ylmethyl 7-hydroxy-7-[4-(methoxymethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

9H-fluoren-9-ylmethyl 7-hydroxy-7-[4-(methoxymethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171961407) 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-[4-(methoxymethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 7-hydroxy-7-[4-(methoxymethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171961407
Molecular FormulaC30H31NO5
Molecular Weight485.58 g/mol
Exact Mass485.22
IUPAC Name9H-fluoren-9-ylmethyl 7-hydroxy-7-[4-(methoxymethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCOCc1ccc(C2(O)CC3COCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C30H31NO5/c1-34-16-20-10-12-21(13-11-20)30(33)14-22-17-35-18-23(15-30)31(22)29(32)36-19-28-26-8-4-2-6-24(26)25-7-3-5-9-27(25)28/h2-13,22-23,28,33H,14-19H2,1H3
InChIKeyMYDAWTZGZHMMNP-UHFFFAOYSA-N
XLogP4.83
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.58
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

9H-fluoren-9-ylmethyl 7-hydroxy-7-(4-methoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171958405
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-(6-methyl-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171964543
9H-fluoren-9-ylmethyl 3-(4-ethylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171958867
9H-fluoren-9-ylmethyl 7-hydroxy-7-(3-phenylmethoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171953339
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-hydroxy-7-(3,4,5-trifluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171962462
9H-fluoren-9-ylmethyl 7-[3,5-bis(trifluoromethyl)phenyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171953859
9H-fluoren-9-ylmethyl 7-hydroxy-7-(5-phenylmethoxy-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171953314
9H-fluoren-9-ylmethyl 7-hydroxy-7-(oxetan-3-yl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171952340
benzyl 7-hydroxy-7-(4-methoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171958407
9H-fluoren-9-ylmethyl 7-(4-fluoro-2,6-dimethylphenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171962289

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 7-hydroxy-7-[4-(methoxymethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl 7-hydroxy-7-[4-(methoxymethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171961407) is 9H-fluoren-9-ylmethyl 7-hydroxy-7-[4-(methoxymethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 7-hydroxy-7-[4-(methoxymethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 7-hydroxy-7-[4-(methoxymethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is COCc1ccc(C2(O)CC3COCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)cc1.
What is the InChIKey of 9H-fluoren-9-ylmethyl 7-hydroxy-7-[4-(methoxymethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is MYDAWTZGZHMMNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO5/c1-34-16-20-10-12-21(13-11-20)30(33)14-22-17-35-18-23(15-30)31(22)29(32)36-19-28-26-8-4-2-6-24(26)25-7-3-5-9-27(25)28/h2-13,22-23,28,33H,14-19H2,1H3.
What are the key properties of 9H-fluoren-9-ylmethyl 7-hydroxy-7-[4-(methoxymethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
9H-fluoren-9-ylmethyl 7-hydroxy-7-[4-(methoxymethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 485.58 g/mol, XLogP of 4.83, 5 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-[4-(methoxymethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171961407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).