1-[2,2-dimethyl-4-(trityloxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]triazole-4-carboxamide

C31H30N4O4 — CID 68999855

IUPAC1-[2,2-dimethyl-4-(trityloxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]triazole-4-carboxamide
SMILESCC1(C)OC2C(COC(c3ccccc3)(c3ccccc3)c3ccccc3)=CC(n3cc(C(N)=O)nn3)C2O1
InChIInChI=1S/C31H30N4O4/c1-30(2)38-27-21(18-26(28(27)39-30)35-19-25(29(32)36)33-34-35)20-37-31(22-12-6-3-7-13-22,23-14-8-4-9-15-23)24-16-10-5-11-17-24/h3-19,26-28H,20H2,1-2H3,(H2,32,36)
InChIKeyVPHZLQZDEXVTFG-UHFFFAOYSA-N
MW522.61 g/mol
LogP4.39
Rot. Bonds8

About 1-[2,2-dimethyl-4-(trityloxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]triazole-4-carboxamide

1-[2,2-dimethyl-4-(trityloxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]triazole-4-carboxamide (PubChem CID 68999855) has the molecular formula C31H30N4O4 and a molecular weight of 522.61 g/mol. Its IUPAC name is 1-[2,2-dimethyl-4-(trityloxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[2,2-dimethyl-4-(trityloxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]triazole-4-carboxamide
PubChem CID68999855
Molecular FormulaC31H30N4O4
Molecular Weight522.61 g/mol
Exact Mass522.23
IUPAC Name1-[2,2-dimethyl-4-(trityloxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]triazole-4-carboxamide
SMILESCC1(C)OC2C(COC(c3ccccc3)(c3ccccc3)c3ccccc3)=CC(n3cc(C(N)=O)nn3)C2O1
InChIInChI=1S/C31H30N4O4/c1-30(2)38-27-21(18-26(28(27)39-30)35-19-25(29(32)36)33-34-35)20-37-31(22-12-6-3-7-13-22,23-14-8-4-9-15-23)24-16-10-5-11-17-24/h3-19,26-28H,20H2,1-2H3,(H2,32,36)
InChIKeyVPHZLQZDEXVTFG-UHFFFAOYSA-N
XLogP4.39
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.61
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

(3aR,6S,6aS)-2,2-dimethyl-4-(trityloxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol
CID 10884464
ethyl 2-[(3aR,6R,6aS)-2,2-dimethyl-4-(trityloxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]acetate
CID 135078176
7-[(3aS,6R)-2,2-dimethyl-4-(trityloxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-4-chloro-5-iodopyrrolo[2,3-d]pyrimidine
CID 140541615
6-azido-2,2-dimethyl-4-(trityloxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole
CID 73034005
1-[(3aR,6R,6aS)-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxymethyl]-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-3-benzoyl-5-bromopyrimidine-2,4-dione
CID 11477897
1-[(3aS,6S,6aR)-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxymethyl]-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-4-amino-5-fluoropyrimidin-2-one
CID 11089514
2-[(3aS,4S,6R,6aR)-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-aminoprop-2-enamide
CID 70603323
2-[(4R,6S)-2,2-dimethyl-6-(trityloxymethyl)-1,3-dioxan-4-yl]acetic acid
CID 18716197
(3aR,6R,7R,7aR)-7-hydroxy-2,2-dimethyl-6-(trityloxymethyl)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-4-one
CID 10837621
(3aR,6S,6aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol
CID 24767460
diethyl 2-[(3aR,6R,6aR)-2,2-dimethyl-6-(trityloxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ylidene]propanedioate
CID 134917648
(3aR,5R,6R)-2,2-dimethyl-5-(trityloxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 155766260

Frequently Asked Questions

What is the IUPAC name of 1-[2,2-dimethyl-4-(trityloxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]triazole-4-carboxamide?
The IUPAC name of 1-[2,2-dimethyl-4-(trityloxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]triazole-4-carboxamide (CID 68999855) is 1-[2,2-dimethyl-4-(trityloxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]triazole-4-carboxamide.
What is the SMILES notation for 1-[2,2-dimethyl-4-(trityloxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]triazole-4-carboxamide?
The canonical SMILES for 1-[2,2-dimethyl-4-(trityloxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]triazole-4-carboxamide is CC1(C)OC2C(COC(c3ccccc3)(c3ccccc3)c3ccccc3)=CC(n3cc(C(N)=O)nn3)C2O1.
What is the InChIKey of 1-[2,2-dimethyl-4-(trityloxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]triazole-4-carboxamide?
The InChIKey is VPHZLQZDEXVTFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N4O4/c1-30(2)38-27-21(18-26(28(27)39-30)35-19-25(29(32)36)33-34-35)20-37-31(22-12-6-3-7-13-22,23-14-8-4-9-15-23)24-16-10-5-11-17-24/h3-19,26-28H,20H2,1-2H3,(H2,32,36).
What are the key properties of 1-[2,2-dimethyl-4-(trityloxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]triazole-4-carboxamide?
1-[2,2-dimethyl-4-(trityloxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]triazole-4-carboxamide has a molecular weight of 522.61 g/mol, XLogP of 4.39, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,2-dimethyl-4-(trityloxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]triazole-4-carboxamide is sourced from PubChem (CID 68999855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).