9H-fluoren-9-ylmethyl (3S)-3-acetyl-6,6-dimethyl-1,5,2-dioxazinane-2-carboxylate

C22H23NO5 — CID 138965947

IUPAC9H-fluoren-9-ylmethyl (3S)-3-acetyl-6,6-dimethyl-1,5,2-dioxazinane-2-carboxylate
SMILESCC(=O)[C@@H]1COC(C)(C)ON1C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C22H23NO5/c1-14(24)20-13-27-22(2,3)28-23(20)21(25)26-12-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19/h4-11,19-20H,12-13H2,1-3H3/t20-/m0/s1
InChIKeyZIQMJBWXAMOZQY-FQEVSTJZSA-N
MW381.43 g/mol
LogP3.89
Rot. Bonds3

About 9H-fluoren-9-ylmethyl (3S)-3-acetyl-6,6-dimethyl-1,5,2-dioxazinane-2-carboxylate

9H-fluoren-9-ylmethyl (3S)-3-acetyl-6,6-dimethyl-1,5,2-dioxazinane-2-carboxylate (PubChem CID 138965947) has the molecular formula C22H23NO5 and a molecular weight of 381.43 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl (3S)-3-acetyl-6,6-dimethyl-1,5,2-dioxazinane-2-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl (3S)-3-acetyl-6,6-dimethyl-1,5,2-dioxazinane-2-carboxylate
PubChem CID138965947
Molecular FormulaC22H23NO5
Molecular Weight381.43 g/mol
Exact Mass381.16
IUPAC Name9H-fluoren-9-ylmethyl (3S)-3-acetyl-6,6-dimethyl-1,5,2-dioxazinane-2-carboxylate
SMILESCC(=O)[C@@H]1COC(C)(C)ON1C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C22H23NO5/c1-14(24)20-13-27-22(2,3)28-23(20)21(25)26-12-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19/h4-11,19-20H,12-13H2,1-3H3/t20-/m0/s1
InChIKeyZIQMJBWXAMOZQY-FQEVSTJZSA-N
XLogP3.89
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-O-benzyl 2-O-(9H-fluoren-9-ylmethyl) (3S)-6,6-dimethyl-1,5,2-dioxazinane-2,3-dicarboxylate
CID 138965943
9H-fluoren-9-ylmethyl (4R)-4-(hydroxymethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 91666990
9H-fluoren-9-ylmethyl 4-acetylpiperazine-1-carboxylate
CID 59751608
(2S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-methylazetidine-2-carboxylic acid
CID 154704783
9H-fluoren-9-ylmethyl 3-hydroxy-3-(methoxymethyl)azetidine-1-carboxylate
CID 130962442
3-(9H-fluoren-9-ylmethoxycarbonyl)spiro[1,3-oxazolidine-2,3'-1-azabicyclo[2.2.2]octane]-4-carboxylic acid
CID 165444512
(3aR,4S,6aS)-5-(9H-fluoren-9-ylmethoxycarbonyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxylic acid
CID 10597631
5-(9H-fluoren-9-ylmethoxycarbonyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4-carboxylic acid
CID 85199648
1-O-(9H-fluoren-9-ylmethyl) 2-O-methyl (2S)-aziridine-1,2-dicarboxylate
CID 146517519
9H-fluoren-9-ylmethyl 7-hydroxy-7-(oxetan-3-yl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171952340
1-(9H-fluoren-9-ylmethoxycarbonyl)-3-(methoxymethyl)azetidine-3-carboxylic acid
CID 139026343
9H-fluoren-9-ylmethyl 3-oxoazetidine-1-carboxylate
CID 171525727

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl (3S)-3-acetyl-6,6-dimethyl-1,5,2-dioxazinane-2-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl (3S)-3-acetyl-6,6-dimethyl-1,5,2-dioxazinane-2-carboxylate (CID 138965947) is 9H-fluoren-9-ylmethyl (3S)-3-acetyl-6,6-dimethyl-1,5,2-dioxazinane-2-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl (3S)-3-acetyl-6,6-dimethyl-1,5,2-dioxazinane-2-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl (3S)-3-acetyl-6,6-dimethyl-1,5,2-dioxazinane-2-carboxylate is CC(=O)[C@@H]1COC(C)(C)ON1C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl (3S)-3-acetyl-6,6-dimethyl-1,5,2-dioxazinane-2-carboxylate?
The InChIKey is ZIQMJBWXAMOZQY-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H23NO5/c1-14(24)20-13-27-22(2,3)28-23(20)21(25)26-12-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19/h4-11,19-20H,12-13H2,1-3H3/t20-/m0/s1.
What are the key properties of 9H-fluoren-9-ylmethyl (3S)-3-acetyl-6,6-dimethyl-1,5,2-dioxazinane-2-carboxylate?
9H-fluoren-9-ylmethyl (3S)-3-acetyl-6,6-dimethyl-1,5,2-dioxazinane-2-carboxylate has a molecular weight of 381.43 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl (3S)-3-acetyl-6,6-dimethyl-1,5,2-dioxazinane-2-carboxylate is sourced from PubChem (CID 138965947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).