tert-butyl 3-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-3-oxopropanoate

C21H29F3N4O6 — CID 170982764

IUPACtert-butyl 3-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-3-oxopropanoate
SMILESCC(C)(C)OC(=O)CC(=O)NC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C21H29F3N4O6/c1-19(2,3)32-16(30)6-15(29)26-7-12-18-17(33-20(4,5)34-18)11(10-31-12)27-14-9-25-8-13(28-14)21(22,23)24/h8-9,11-12,17-18H,6-7,10H2,1-5H3,(H,26,29)(H,27,28)/t11-,12+,17+,18-/m0/s1
InChIKeyDFCJCCNOFRFWMN-MIFHMHLRSA-N
MW490.48 g/mol
LogP2.04
Rot. Bonds6

About tert-butyl 3-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-3-oxopropanoate

tert-butyl 3-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-3-oxopropanoate (PubChem CID 170982764) has the molecular formula C21H29F3N4O6 and a molecular weight of 490.48 g/mol. Its IUPAC name is tert-butyl 3-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-3-oxopropanoate.

Molecular Properties

Compound Nametert-butyl 3-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-3-oxopropanoate
PubChem CID170982764
Molecular FormulaC21H29F3N4O6
Molecular Weight490.48 g/mol
Exact Mass490.20
IUPAC Nametert-butyl 3-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-3-oxopropanoate
SMILESCC(C)(C)OC(=O)CC(=O)NC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C21H29F3N4O6/c1-19(2,3)32-16(30)6-15(29)26-7-12-18-17(33-20(4,5)34-18)11(10-31-12)27-14-9-25-8-13(28-14)21(22,23)24/h8-9,11-12,17-18H,6-7,10H2,1-5H3,(H,26,29)(H,27,28)/t11-,12+,17+,18-/m0/s1
InChIKeyDFCJCCNOFRFWMN-MIFHMHLRSA-N
XLogP2.04
TPSA120.90 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.48
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze tert-butyl 3-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-3-oxopropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-3-oxopropanoate?
The IUPAC name of tert-butyl 3-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-3-oxopropanoate (CID 170982764) is tert-butyl 3-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-3-oxopropanoate.
What is the SMILES notation for tert-butyl 3-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-3-oxopropanoate?
The canonical SMILES for tert-butyl 3-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-3-oxopropanoate is CC(C)(C)OC(=O)CC(=O)NC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of tert-butyl 3-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-3-oxopropanoate?
The InChIKey is DFCJCCNOFRFWMN-MIFHMHLRSA-N. The full InChI is InChI=1S/C21H29F3N4O6/c1-19(2,3)32-16(30)6-15(29)26-7-12-18-17(33-20(4,5)34-18)11(10-31-12)27-14-9-25-8-13(28-14)21(22,23)24/h8-9,11-12,17-18H,6-7,10H2,1-5H3,(H,26,29)(H,27,28)/t11-,12+,17+,18-/m0/s1.
What are the key properties of tert-butyl 3-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-3-oxopropanoate?
tert-butyl 3-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-3-oxopropanoate has a molecular weight of 490.48 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-3-oxopropanoate is sourced from PubChem (CID 170982764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).