(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

C23H23NO6 — CID 10597631

IUPAC(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
SMILESCC1(C)O[C@H]2[C@H](CN(C(=O)OCC3c4ccccc4-c4ccccc43)[C@@H]2C(=O)O)O1
InChIInChI=1S/C23H23NO6/c1-23(2)29-18-11-24(19(21(25)26)20(18)30-23)22(27)28-12-17-15-9-5-3-7-13(15)14-8-4-6-10-16(14)17/h3-10,17-20H,11-12H2,1-2H3,(H,25,26)/t18-,19-,20-/m0/s1
InChIKeyRSRPMWQQPKFFDQ-UFYCRDLUSA-N
MW409.44 g/mol
LogP3.22
Rot. Bonds3

About (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

(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 (PubChem CID 10597631) has the molecular formula C23H23NO6 and a molecular weight of 409.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10597631
Molecular FormulaC23H23NO6
Molecular Weight409.44 g/mol
Exact Mass409.15
IUPAC Name(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
SMILESCC1(C)O[C@H]2[C@H](CN(C(=O)OCC3c4ccccc4-c4ccccc43)[C@@H]2C(=O)O)O1
InChIInChI=1S/C23H23NO6/c1-23(2)29-18-11-24(19(21(25)26)20(18)30-23)22(27)28-12-17-15-9-5-3-7-13(15)14-8-4-6-10-16(14)17/h3-10,17-20H,11-12H2,1-2H3,(H,25,26)/t18-,19-,20-/m0/s1
InChIKeyRSRPMWQQPKFFDQ-UFYCRDLUSA-N
XLogP3.22
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

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
9H-fluoren-9-ylmethyl (3aR,4R,6aS)-4-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 10646050
(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
(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
(2S,3S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-3-fluoropyrrolidine-2-carboxylic acid
CID 171558951
benzyl (3aR,4S,6aS)-4-formyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 11460924
1-(9H-fluoren-9-ylmethoxycarbonyl)-5-hydroxypiperidine-2-carboxylic acid
CID 90456877
(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
(2R,4S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-methylpyrrolidine-2-carboxylic acid
CID 11609991
(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-methylpyrrolidine-2-carboxylic acid
CID 91026367
(2S,3R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-3-phenylmethoxypiperidine-2-carboxylic acid
CID 15521347

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)O[C@H]2[C@H](CN(C(=O)OCC3c4ccccc4-c4ccccc43)[C@@H]2C(=O)O)O1.
What is the InChIKey of (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?
The InChIKey is RSRPMWQQPKFFDQ-UFYCRDLUSA-N. The full InChI is InChI=1S/C23H23NO6/c1-23(2)29-18-11-24(19(21(25)26)20(18)30-23)22(27)28-12-17-15-9-5-3-7-13(15)14-8-4-6-10-16(14)17/h3-10,17-20H,11-12H2,1-2H3,(H,25,26)/t18-,19-,20-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 409.44 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10597631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).