9H-fluoren-9-ylmethyl (1S,5S,7R)-7-(hydroxymethyl)-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-3-carboxylate

C27H25NO5 — CID 101251779

IUPAC9H-fluoren-9-ylmethyl (1S,5S,7R)-7-(hydroxymethyl)-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-3-carboxylate
SMILESO=C(OCC1c2ccccc2-c2ccccc21)N1C[C@@H]2O[C@](c3ccccc3)(C1)O[C@@H]2CO
InChIInChI=1S/C27H25NO5/c29-15-25-24-14-28(17-27(32-24,33-25)18-8-2-1-3-9-18)26(30)31-16-23-21-12-6-4-10-19(21)20-11-5-7-13-22(20)23/h1-13,23-25,29H,14-17H2/t24-,25+,27+/m0/s1
InChIKeyAKARSOVCNRXEOZ-ZWEKWIFMSA-N
MW443.50 g/mol
LogP3.88
Rot. Bonds4

About 9H-fluoren-9-ylmethyl (1S,5S,7R)-7-(hydroxymethyl)-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-3-carboxylate

9H-fluoren-9-ylmethyl (1S,5S,7R)-7-(hydroxymethyl)-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 101251779) has the molecular formula C27H25NO5 and a molecular weight of 443.50 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl (1S,5S,7R)-7-(hydroxymethyl)-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl (1S,5S,7R)-7-(hydroxymethyl)-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-3-carboxylate
PubChem CID101251779
Molecular FormulaC27H25NO5
Molecular Weight443.50 g/mol
Exact Mass443.17
IUPAC Name9H-fluoren-9-ylmethyl (1S,5S,7R)-7-(hydroxymethyl)-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-3-carboxylate
SMILESO=C(OCC1c2ccccc2-c2ccccc21)N1C[C@@H]2O[C@](c3ccccc3)(C1)O[C@@H]2CO
InChIInChI=1S/C27H25NO5/c29-15-25-24-14-28(17-27(32-24,33-25)18-8-2-1-3-9-18)26(30)31-16-23-21-12-6-4-10-19(21)20-11-5-7-13-22(20)23/h1-13,23-25,29H,14-17H2/t24-,25+,27+/m0/s1
InChIKeyAKARSOVCNRXEOZ-ZWEKWIFMSA-N
XLogP3.88
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 9H-fluoren-9-ylmethyl (1S,5S,7R)-7-(hydroxymethyl)-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-3-carboxylate with MolForge

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Related Compounds

3-(9H-fluoren-9-ylmethoxycarbonyl)-5-(hydroxymethyl)-3-azabicyclo[3.1.1]heptane-1-carboxylic acid
CID 167722618
(1R,5R,7S)-3-(9H-fluoren-9-ylmethoxycarbonyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid
CID 10091218
1-(9H-fluoren-9-ylmethoxycarbonyl)-3-(methoxymethyl)azetidine-3-carboxylic acid
CID 139026343
9H-fluoren-9-ylmethyl 3-aminopyrrolidine-1-carboxylate
CID 2756439
9H-fluoren-9-ylmethyl 4-(hydroxymethyl)piperidine-1-carboxylate
CID 63310303
1-(9H-fluoren-9-ylmethoxycarbonyl)-3-(phenylmethoxymethyl)azetidine-3-carboxylic acid
CID 154814384
(3aS,6aR)-5-(9H-fluoren-9-ylmethoxycarbonyl)-3,4,6,6a-tetrahydro-2H-furo[2,3-c]pyrrole-3a-carboxylic acid
CID 155820155
9H-fluoren-9-ylmethyl 3-hydroxy-3-(methoxymethyl)azetidine-1-carboxylate
CID 130962442
7-(9H-fluoren-9-ylmethoxycarbonyl)-2-(2-phenyl-2-trimethylsilylethoxy)carbonyl-2,7-diazaspiro[3.4]octane-5-carboxylic acid
CID 169448757
9H-fluoren-9-ylmethyl 4-carbonochloridoyl-4-phenylpiperidine-1-carboxylate
CID 59840495
9H-fluoren-9-ylmethyl 3-oxoazetidine-1-carboxylate
CID 171525727
2-(9H-fluoren-9-ylmethoxycarbonyl)-8,8-dioxo-8λ6-thia-2-azaspiro[4.5]decane-4-carboxylic acid
CID 118798351

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl (1S,5S,7R)-7-(hydroxymethyl)-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-3-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl (1S,5S,7R)-7-(hydroxymethyl)-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-3-carboxylate (CID 101251779) is 9H-fluoren-9-ylmethyl (1S,5S,7R)-7-(hydroxymethyl)-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-3-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl (1S,5S,7R)-7-(hydroxymethyl)-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-3-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl (1S,5S,7R)-7-(hydroxymethyl)-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-3-carboxylate is O=C(OCC1c2ccccc2-c2ccccc21)N1C[C@@H]2O[C@](c3ccccc3)(C1)O[C@@H]2CO.
What is the InChIKey of 9H-fluoren-9-ylmethyl (1S,5S,7R)-7-(hydroxymethyl)-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-3-carboxylate?
The InChIKey is AKARSOVCNRXEOZ-ZWEKWIFMSA-N. The full InChI is InChI=1S/C27H25NO5/c29-15-25-24-14-28(17-27(32-24,33-25)18-8-2-1-3-9-18)26(30)31-16-23-21-12-6-4-10-19(21)20-11-5-7-13-22(20)23/h1-13,23-25,29H,14-17H2/t24-,25+,27+/m0/s1.
What are the key properties of 9H-fluoren-9-ylmethyl (1S,5S,7R)-7-(hydroxymethyl)-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-3-carboxylate?
9H-fluoren-9-ylmethyl (1S,5S,7R)-7-(hydroxymethyl)-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 443.50 g/mol, XLogP of 3.88, 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 (1S,5S,7R)-7-(hydroxymethyl)-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 101251779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).