benzyl (3aR,4S,6aS)-4-formyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate

C16H19NO5 — CID 11460924

IUPACbenzyl (3aR,4S,6aS)-4-formyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILESCC1(C)O[C@H]2[C@H](CN(C(=O)OCc3ccccc3)[C@@H]2C=O)O1
InChIInChI=1S/C16H19NO5/c1-16(2)21-13-8-17(12(9-18)14(13)22-16)15(19)20-10-11-6-4-3-5-7-11/h3-7,9,12-14H,8,10H2,1-2H3/t12-,13+,14-/m1/s1
InChIKeyZIAVGNXTVYEDRA-HZSPNIEDSA-N
MW305.33 g/mol
LogP1.73
Rot. Bonds3

About benzyl (3aR,4S,6aS)-4-formyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate

benzyl (3aR,4S,6aS)-4-formyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (PubChem CID 11460924) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is benzyl (3aR,4S,6aS)-4-formyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Namebenzyl (3aR,4S,6aS)-4-formyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
PubChem CID11460924
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Namebenzyl (3aR,4S,6aS)-4-formyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILESCC1(C)O[C@H]2[C@H](CN(C(=O)OCc3ccccc3)[C@@H]2C=O)O1
InChIInChI=1S/C16H19NO5/c1-16(2)21-13-8-17(12(9-18)14(13)22-16)15(19)20-10-11-6-4-3-5-7-11/h3-7,9,12-14H,8,10H2,1-2H3/t12-,13+,14-/m1/s1
InChIKeyZIAVGNXTVYEDRA-HZSPNIEDSA-N
XLogP1.73
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

benzyl (3aR,4R,6aS)-4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 11245812
benzyl (3aR,6R,7R,7aR)-7-(hydroxymethyl)-2,2-dimethyl-6-pentyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
CID 122657805
benzyl (3aR,4R,6aS)-4-[(1S,2R)-3-ethoxy-1,2-dihydroxy-3-oxopropyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 11304394
benzyl (3aS,4S,6aR)-2,2-dimethyl-4-(4-methylsulfonyloxybutyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 11069963
benzyl 2-formyl-3-azabicyclo[3.1.1]heptane-3-carboxylate
CID 91406208
(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
benzyl (6S)-4,4-dimethyl-3,5,8-trioxa-9-azatricyclo[5.2.1.02,6]decane-9-carboxylate
CID 59518028
benzyl (3aS,4S,7aS)-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-d]oxazine-6-carboxylate
CID 10872504
benzyl (1R,2S,6R,8S,9R)-9-(2-methoxycarbonylcyclopent-2-en-1-yl)-4,4-dimethyl-3,5-dioxa-11-azatricyclo[6.3.0.02,6]undecane-11-carboxylate
CID 101107682
benzyl (2S,4S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-4-hydroxypyrrolidine-1-carboxylate
CID 135016956
benzyl (1S,2R,6R,8R)-4,4-dimethyl-3,5,7-trioxa-12-azatricyclo[6.4.0.02,6]dodec-9-ene-12-carboxylate
CID 102253948

Frequently Asked Questions

What is the IUPAC name of benzyl (3aR,4S,6aS)-4-formyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The IUPAC name of 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) is benzyl (3aR,4S,6aS)-4-formyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate.
What is the SMILES notation for benzyl (3aR,4S,6aS)-4-formyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The canonical SMILES for benzyl (3aR,4S,6aS)-4-formyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is CC1(C)O[C@H]2[C@H](CN(C(=O)OCc3ccccc3)[C@@H]2C=O)O1.
What is the InChIKey of benzyl (3aR,4S,6aS)-4-formyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The InChIKey is ZIAVGNXTVYEDRA-HZSPNIEDSA-N. The full InChI is InChI=1S/C16H19NO5/c1-16(2)21-13-8-17(12(9-18)14(13)22-16)15(19)20-10-11-6-4-3-5-7-11/h3-7,9,12-14H,8,10H2,1-2H3/t12-,13+,14-/m1/s1.
What are the key properties of benzyl (3aR,4S,6aS)-4-formyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
benzyl (3aR,4S,6aS)-4-formyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate has a molecular weight of 305.33 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3aR,4S,6aS)-4-formyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is sourced from PubChem (CID 11460924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).