tert-butyl (2S)-2-[(3aR,4R,6aS)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]-2-cyanoacetate

C15H24N2O5 — CID 18336794

IUPACtert-butyl (2S)-2-[(3aR,4R,6aS)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]-2-cyanoacetate
SMILESCC(C)(C)OC(=O)[C@H](C#N)N1C[C@@H]2OC(C)(C)O[C@@H]2[C@H]1CO
InChIInChI=1S/C15H24N2O5/c1-14(2,3)22-13(19)9(6-16)17-7-11-12(10(17)8-18)21-15(4,5)20-11/h9-12,18H,7-8H2,1-5H3/t9-,10+,11-,12+/m0/s1
InChIKeyDUZLGTJCZGAUHW-WHOHXGKFSA-N
MW312.37 g/mol
LogP0.42
Rot. Bonds3

About tert-butyl (2S)-2-[(3aR,4R,6aS)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]-2-cyanoacetate

tert-butyl (2S)-2-[(3aR,4R,6aS)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]-2-cyanoacetate (PubChem CID 18336794) has the molecular formula C15H24N2O5 and a molecular weight of 312.37 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(3aR,4R,6aS)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]-2-cyanoacetate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(3aR,4R,6aS)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]-2-cyanoacetate
PubChem CID18336794
Molecular FormulaC15H24N2O5
Molecular Weight312.37 g/mol
Exact Mass312.17
IUPAC Nametert-butyl (2S)-2-[(3aR,4R,6aS)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]-2-cyanoacetate
SMILESCC(C)(C)OC(=O)[C@H](C#N)N1C[C@@H]2OC(C)(C)O[C@@H]2[C@H]1CO
InChIInChI=1S/C15H24N2O5/c1-14(2,3)22-13(19)9(6-16)17-7-11-12(10(17)8-18)21-15(4,5)20-11/h9-12,18H,7-8H2,1-5H3/t9-,10+,11-,12+/m0/s1
InChIKeyDUZLGTJCZGAUHW-WHOHXGKFSA-N
XLogP0.42
TPSA92.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl (2S)-2-[(3aR,4R,6aS)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]-2-cyanoacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(3aR,4R,6aS)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]-2-cyanoacetate?
The IUPAC name of tert-butyl (2S)-2-[(3aR,4R,6aS)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]-2-cyanoacetate (CID 18336794) is tert-butyl (2S)-2-[(3aR,4R,6aS)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]-2-cyanoacetate.
What is the SMILES notation for tert-butyl (2S)-2-[(3aR,4R,6aS)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]-2-cyanoacetate?
The canonical SMILES for tert-butyl (2S)-2-[(3aR,4R,6aS)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]-2-cyanoacetate is CC(C)(C)OC(=O)[C@H](C#N)N1C[C@@H]2OC(C)(C)O[C@@H]2[C@H]1CO.
What is the InChIKey of tert-butyl (2S)-2-[(3aR,4R,6aS)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]-2-cyanoacetate?
The InChIKey is DUZLGTJCZGAUHW-WHOHXGKFSA-N. The full InChI is InChI=1S/C15H24N2O5/c1-14(2,3)22-13(19)9(6-16)17-7-11-12(10(17)8-18)21-15(4,5)20-11/h9-12,18H,7-8H2,1-5H3/t9-,10+,11-,12+/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(3aR,4R,6aS)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]-2-cyanoacetate?
tert-butyl (2S)-2-[(3aR,4R,6aS)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]-2-cyanoacetate has a molecular weight of 312.37 g/mol, XLogP of 0.42, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(3aR,4R,6aS)-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-yl]-2-cyanoacetate is sourced from PubChem (CID 18336794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).