N-[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]but-2-ynamide

C16H23NO6 — CID 25267137

IUPACN-[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]but-2-ynamide
SMILESCC#CC(=O)N[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C16H23NO6/c1-6-7-10(18)17-11-12(9-8-19-15(2,3)21-9)20-14-13(11)22-16(4,5)23-14/h9,11-14H,8H2,1-5H3,(H,17,18)/t9-,11+,12-,13-,14-/m1/s1
InChIKeyBSZXYQSSDRELGX-RHZHCTOVSA-N
MW325.36 g/mol
LogP0.52
Rot. Bonds2

About N-[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]but-2-ynamide

N-[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]but-2-ynamide (PubChem CID 25267137) has the molecular formula C16H23NO6 and a molecular weight of 325.36 g/mol. Its IUPAC name is N-[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]but-2-ynamide.

Molecular Properties

Compound NameN-[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]but-2-ynamide
PubChem CID25267137
Molecular FormulaC16H23NO6
Molecular Weight325.36 g/mol
Exact Mass325.15
IUPAC NameN-[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]but-2-ynamide
SMILESCC#CC(=O)N[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C16H23NO6/c1-6-7-10(18)17-11-12(9-8-19-15(2,3)21-9)20-14-13(11)22-16(4,5)23-14/h9,11-14H,8H2,1-5H3,(H,17,18)/t9-,11+,12-,13-,14-/m1/s1
InChIKeyBSZXYQSSDRELGX-RHZHCTOVSA-N
XLogP0.52
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]but-2-ynamide?
The IUPAC name of N-[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]but-2-ynamide (CID 25267137) is N-[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]but-2-ynamide.
What is the SMILES notation for N-[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]but-2-ynamide?
The canonical SMILES for N-[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]but-2-ynamide is CC#CC(=O)N[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@H]1COC(C)(C)O1.
What is the InChIKey of N-[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]but-2-ynamide?
The InChIKey is BSZXYQSSDRELGX-RHZHCTOVSA-N. The full InChI is InChI=1S/C16H23NO6/c1-6-7-10(18)17-11-12(9-8-19-15(2,3)21-9)20-14-13(11)22-16(4,5)23-14/h9,11-14H,8H2,1-5H3,(H,17,18)/t9-,11+,12-,13-,14-/m1/s1.
What are the key properties of N-[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]but-2-ynamide?
N-[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]but-2-ynamide has a molecular weight of 325.36 g/mol, XLogP of 0.52, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]but-2-ynamide is sourced from PubChem (CID 25267137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).