(1S,4S,5S,7R)-3-(9H-fluoren-9-ylmethoxycarbonyl)-7-methoxycarbonyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-4-carboxylic acid

C23H21NO8 — CID 101160821

IUPAC(1S,4S,5S,7R)-3-(9H-fluoren-9-ylmethoxycarbonyl)-7-methoxycarbonyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-4-carboxylic acid
SMILESCOC(=O)[C@@H]1O[C@@H]2O[C@H]1CN(C(=O)OCC1c3ccccc3-c3ccccc31)[C@@H]2C(=O)O
InChIInChI=1S/C23H21NO8/c1-29-21(27)19-17-10-24(18(20(25)26)22(31-17)32-19)23(28)30-11-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16/h2-9,16-19,22H,10-11H2,1H3,(H,25,26)/t17-,18+,19+,22-/m0/s1
InChIKeyQHBXHPYAOBAHRS-JYLXEMOASA-N
MW439.42 g/mol
LogP1.99
Rot. Bonds4

About (1S,4S,5S,7R)-3-(9H-fluoren-9-ylmethoxycarbonyl)-7-methoxycarbonyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-4-carboxylic acid

(1S,4S,5S,7R)-3-(9H-fluoren-9-ylmethoxycarbonyl)-7-methoxycarbonyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-4-carboxylic acid (PubChem CID 101160821) has the molecular formula C23H21NO8 and a molecular weight of 439.42 g/mol. Its IUPAC name is (1S,4S,5S,7R)-3-(9H-fluoren-9-ylmethoxycarbonyl)-7-methoxycarbonyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-4-carboxylic acid.

Molecular Properties

Compound Name(1S,4S,5S,7R)-3-(9H-fluoren-9-ylmethoxycarbonyl)-7-methoxycarbonyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-4-carboxylic acid
PubChem CID101160821
Molecular FormulaC23H21NO8
Molecular Weight439.42 g/mol
Exact Mass439.13
IUPAC Name(1S,4S,5S,7R)-3-(9H-fluoren-9-ylmethoxycarbonyl)-7-methoxycarbonyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-4-carboxylic acid
SMILESCOC(=O)[C@@H]1O[C@@H]2O[C@H]1CN(C(=O)OCC1c3ccccc3-c3ccccc31)[C@@H]2C(=O)O
InChIInChI=1S/C23H21NO8/c1-29-21(27)19-17-10-24(18(20(25)26)22(31-17)32-19)23(28)30-11-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16/h2-9,16-19,22H,10-11H2,1H3,(H,25,26)/t17-,18+,19+,22-/m0/s1
InChIKeyQHBXHPYAOBAHRS-JYLXEMOASA-N
XLogP1.99
TPSA111.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.42
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1S,4S,5S,7R)-3-(9H-fluoren-9-ylmethoxycarbonyl)-7-methoxycarbonyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-4-carboxylic acid with MolForge

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Related Compounds

(1S,4R,5S,7R)-4-benzyl-3-(9H-fluoren-9-ylmethoxycarbonyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid
CID 10344692
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
(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
1-O-(9H-fluoren-9-ylmethyl) 2-O-methyl (2S)-aziridine-1,2-dicarboxylate
CID 146517519
(2R,3S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-3,4-dihydroxypyrrolidine-2-carboxylic acid
CID 154853066
(2S)-4-tert-butyl-1-(9H-fluoren-9-ylmethoxycarbonyl)-3-hydroxypyrrolidine-2-carboxylic acid
CID 54183247
(2S,3S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-3-fluoropyrrolidine-2-carboxylic acid
CID 171558951
(1R,5R,7S)-3-(9H-fluoren-9-ylmethoxycarbonyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid
CID 10091218
(2S,3R)-3-benzyl-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carboxylic acid
CID 70065892
9H-fluoren-9-ylmethyl (2S,4R)-2,4-dimethylpyrrolidine-1-carboxylate
CID 58682773
1-(9H-fluoren-9-ylmethoxycarbonyl)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]azetidine-2-carboxylic acid
CID 163143213
(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-methylpyrrolidine-2-carboxylic acid
CID 91026367

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5S,7R)-3-(9H-fluoren-9-ylmethoxycarbonyl)-7-methoxycarbonyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-4-carboxylic acid?
The IUPAC name of (1S,4S,5S,7R)-3-(9H-fluoren-9-ylmethoxycarbonyl)-7-methoxycarbonyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-4-carboxylic acid (CID 101160821) is (1S,4S,5S,7R)-3-(9H-fluoren-9-ylmethoxycarbonyl)-7-methoxycarbonyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-4-carboxylic acid.
What is the SMILES notation for (1S,4S,5S,7R)-3-(9H-fluoren-9-ylmethoxycarbonyl)-7-methoxycarbonyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-4-carboxylic acid?
The canonical SMILES for (1S,4S,5S,7R)-3-(9H-fluoren-9-ylmethoxycarbonyl)-7-methoxycarbonyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-4-carboxylic acid is COC(=O)[C@@H]1O[C@@H]2O[C@H]1CN(C(=O)OCC1c3ccccc3-c3ccccc31)[C@@H]2C(=O)O.
What is the InChIKey of (1S,4S,5S,7R)-3-(9H-fluoren-9-ylmethoxycarbonyl)-7-methoxycarbonyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-4-carboxylic acid?
The InChIKey is QHBXHPYAOBAHRS-JYLXEMOASA-N. The full InChI is InChI=1S/C23H21NO8/c1-29-21(27)19-17-10-24(18(20(25)26)22(31-17)32-19)23(28)30-11-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16/h2-9,16-19,22H,10-11H2,1H3,(H,25,26)/t17-,18+,19+,22-/m0/s1.
What are the key properties of (1S,4S,5S,7R)-3-(9H-fluoren-9-ylmethoxycarbonyl)-7-methoxycarbonyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-4-carboxylic acid?
(1S,4S,5S,7R)-3-(9H-fluoren-9-ylmethoxycarbonyl)-7-methoxycarbonyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-4-carboxylic acid has a molecular weight of 439.42 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5S,7R)-3-(9H-fluoren-9-ylmethoxycarbonyl)-7-methoxycarbonyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-4-carboxylic acid is sourced from PubChem (CID 101160821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).