propan-2-yl (4R,5S)-5-[[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]methyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate

C18H27N3O5 — CID 166418168

IUPACpropan-2-yl (4R,5S)-5-[[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]methyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
SMILESC#CCCC1(CCC(=O)NC[C@@H]2OC(C)(C)O[C@H]2C(=O)OC(C)C)N=N1
InChIInChI=1S/C18H27N3O5/c1-6-7-9-18(20-21-18)10-8-14(22)19-11-13-15(16(23)24-12(2)3)26-17(4,5)25-13/h1,12-13,15H,7-11H2,2-5H3,(H,19,22)/t13-,15+/m0/s1
InChIKeyJPWXOBIWOMRORF-DZGCQCFKSA-N
MW365.43 g/mol
LogP1.93
Rot. Bonds9

About propan-2-yl (4R,5S)-5-[[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]methyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate

propan-2-yl (4R,5S)-5-[[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]methyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate (PubChem CID 166418168) has the molecular formula C18H27N3O5 and a molecular weight of 365.43 g/mol. Its IUPAC name is propan-2-yl (4R,5S)-5-[[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]methyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (4R,5S)-5-[[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]methyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
PubChem CID166418168
Molecular FormulaC18H27N3O5
Molecular Weight365.43 g/mol
Exact Mass365.20
IUPAC Namepropan-2-yl (4R,5S)-5-[[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]methyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
SMILESC#CCCC1(CCC(=O)NC[C@@H]2OC(C)(C)O[C@H]2C(=O)OC(C)C)N=N1
InChIInChI=1S/C18H27N3O5/c1-6-7-9-18(20-21-18)10-8-14(22)19-11-13-15(16(23)24-12(2)3)26-17(4,5)25-13/h1,12-13,15H,7-11H2,2-5H3,(H,19,22)/t13-,15+/m0/s1
InChIKeyJPWXOBIWOMRORF-DZGCQCFKSA-N
XLogP1.93
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 propan-2-yl (4R,5S)-5-[[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]methyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The IUPAC name of propan-2-yl (4R,5S)-5-[[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]methyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate (CID 166418168) is propan-2-yl (4R,5S)-5-[[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]methyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for propan-2-yl (4R,5S)-5-[[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]methyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The canonical SMILES for propan-2-yl (4R,5S)-5-[[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]methyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate is C#CCCC1(CCC(=O)NC[C@@H]2OC(C)(C)O[C@H]2C(=O)OC(C)C)N=N1.
What is the InChIKey of propan-2-yl (4R,5S)-5-[[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]methyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The InChIKey is JPWXOBIWOMRORF-DZGCQCFKSA-N. The full InChI is InChI=1S/C18H27N3O5/c1-6-7-9-18(20-21-18)10-8-14(22)19-11-13-15(16(23)24-12(2)3)26-17(4,5)25-13/h1,12-13,15H,7-11H2,2-5H3,(H,19,22)/t13-,15+/m0/s1.
What are the key properties of propan-2-yl (4R,5S)-5-[[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]methyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
propan-2-yl (4R,5S)-5-[[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]methyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate has a molecular weight of 365.43 g/mol, XLogP of 1.93, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (4R,5S)-5-[[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]methyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 166418168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).