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

C28H25NO6 — CID 10344692

IUPAC(1S,4R,5S,7R)-4-benzyl-3-(9H-fluoren-9-ylmethoxycarbonyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid
SMILESO=C(O)[C@@H]1O[C@@H]2O[C@H]1CN(C(=O)OCC1c3ccccc3-c3ccccc31)[C@@H]2Cc1ccccc1
InChIInChI=1S/C28H25NO6/c30-26(31)25-24-15-29(23(27(34-24)35-25)14-17-8-2-1-3-9-17)28(32)33-16-22-20-12-6-4-10-18(20)19-11-5-7-13-21(19)22/h1-13,22-25,27H,14-16H2,(H,30,31)/t23-,24+,25-,27+/m1/s1
InChIKeyPWGXPOZGXZEUJV-RAKSCHNQSA-N
MW471.51 g/mol
LogP4.06
Rot. Bonds5

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

(1S,4R,5S,7R)-4-benzyl-3-(9H-fluoren-9-ylmethoxycarbonyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid (PubChem CID 10344692) has the molecular formula C28H25NO6 and a molecular weight of 471.51 g/mol. Its IUPAC name is (1S,4R,5S,7R)-4-benzyl-3-(9H-fluoren-9-ylmethoxycarbonyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid.

Molecular Properties

Compound Name(1S,4R,5S,7R)-4-benzyl-3-(9H-fluoren-9-ylmethoxycarbonyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid
PubChem CID10344692
Molecular FormulaC28H25NO6
Molecular Weight471.51 g/mol
Exact Mass471.17
IUPAC Name(1S,4R,5S,7R)-4-benzyl-3-(9H-fluoren-9-ylmethoxycarbonyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid
SMILESO=C(O)[C@@H]1O[C@@H]2O[C@H]1CN(C(=O)OCC1c3ccccc3-c3ccccc31)[C@@H]2Cc1ccccc1
InChIInChI=1S/C28H25NO6/c30-26(31)25-24-15-29(23(27(34-24)35-25)14-17-8-2-1-3-9-17)28(32)33-16-22-20-12-6-4-10-18(20)19-11-5-7-13-21(19)22/h1-13,22-25,27H,14-16H2,(H,30,31)/t23-,24+,25-,27+/m1/s1
InChIKeyPWGXPOZGXZEUJV-RAKSCHNQSA-N
XLogP4.06
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

(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
(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 (1S,4S,5R)-4-(phenylmethoxymethyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 101238860
(2R,3S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-3,4-dihydroxypyrrolidine-2-carboxylic acid
CID 154853066
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
(2S,3S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-3-fluoropyrrolidine-2-carboxylic acid
CID 171558951
(2S,3R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-3-phenylmethoxypiperidine-2-carboxylic acid
CID 15521347
9H-fluoren-9-ylmethyl 4-benzylpiperidine-1-carboxylate
CID 102221470
1-(9H-fluoren-9-ylmethoxycarbonyl)-5-hydroxypiperidine-2-carboxylic acid
CID 90456877
(2S)-4-tert-butyl-1-(9H-fluoren-9-ylmethoxycarbonyl)-3-hydroxypyrrolidine-2-carboxylic acid
CID 54183247

Frequently Asked Questions

What is the IUPAC name of (1S,4R,5S,7R)-4-benzyl-3-(9H-fluoren-9-ylmethoxycarbonyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid?
The IUPAC name of (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) is (1S,4R,5S,7R)-4-benzyl-3-(9H-fluoren-9-ylmethoxycarbonyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid.
What is the SMILES notation for (1S,4R,5S,7R)-4-benzyl-3-(9H-fluoren-9-ylmethoxycarbonyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid?
The canonical SMILES for (1S,4R,5S,7R)-4-benzyl-3-(9H-fluoren-9-ylmethoxycarbonyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid is O=C(O)[C@@H]1O[C@@H]2O[C@H]1CN(C(=O)OCC1c3ccccc3-c3ccccc31)[C@@H]2Cc1ccccc1.
What is the InChIKey of (1S,4R,5S,7R)-4-benzyl-3-(9H-fluoren-9-ylmethoxycarbonyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid?
The InChIKey is PWGXPOZGXZEUJV-RAKSCHNQSA-N. The full InChI is InChI=1S/C28H25NO6/c30-26(31)25-24-15-29(23(27(34-24)35-25)14-17-8-2-1-3-9-17)28(32)33-16-22-20-12-6-4-10-18(20)19-11-5-7-13-21(19)22/h1-13,22-25,27H,14-16H2,(H,30,31)/t23-,24+,25-,27+/m1/s1.
What are the key properties of (1S,4R,5S,7R)-4-benzyl-3-(9H-fluoren-9-ylmethoxycarbonyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid?
(1S,4R,5S,7R)-4-benzyl-3-(9H-fluoren-9-ylmethoxycarbonyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid has a molecular weight of 471.51 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5S,7R)-4-benzyl-3-(9H-fluoren-9-ylmethoxycarbonyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid is sourced from PubChem (CID 10344692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).