bis[1-(1H-imidazol-5-yl)propan-2-yl] oxalate

C14H18N4O4 — CID 69334087

IUPACbis[1-(1H-imidazol-5-yl)propan-2-yl] oxalate
SMILESCC(Cc1cnc[nH]1)OC(=O)C(=O)OC(C)Cc1cnc[nH]1
InChIInChI=1S/C14H18N4O4/c1-9(3-11-5-15-7-17-11)21-13(19)14(20)22-10(2)4-12-6-16-8-18-12/h5-10H,3-4H2,1-2H3,(H,15,17)(H,16,18)
InChIKeyRSMBDIFHISGLGS-UHFFFAOYSA-N
MW306.32 g/mol
LogP0.78
Rot. Bonds6

About bis[1-(1H-imidazol-5-yl)propan-2-yl] oxalate

bis[1-(1H-imidazol-5-yl)propan-2-yl] oxalate (PubChem CID 69334087) has the molecular formula C14H18N4O4 and a molecular weight of 306.32 g/mol. Its IUPAC name is bis[1-(1H-imidazol-5-yl)propan-2-yl] oxalate.

Molecular Properties

Compound Namebis[1-(1H-imidazol-5-yl)propan-2-yl] oxalate
PubChem CID69334087
Molecular FormulaC14H18N4O4
Molecular Weight306.32 g/mol
Exact Mass306.13
IUPAC Namebis[1-(1H-imidazol-5-yl)propan-2-yl] oxalate
SMILESCC(Cc1cnc[nH]1)OC(=O)C(=O)OC(C)Cc1cnc[nH]1
InChIInChI=1S/C14H18N4O4/c1-9(3-11-5-15-7-17-11)21-13(19)14(20)22-10(2)4-12-6-16-8-18-12/h5-10H,3-4H2,1-2H3,(H,15,17)(H,16,18)
InChIKeyRSMBDIFHISGLGS-UHFFFAOYSA-N
XLogP0.78
TPSA109.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(3-ethoxypropyl)-1H-imidazole;oxalic acid
CID 11402277
oxalic acid;5-(3-propoxypropyl)-1H-imidazole
CID 44323642
5-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1H-imidazole;oxalic acid
CID 44323688
2-[2-(hexylamino)-1H-imidazol-5-yl]ethyl acetate
CID 139230573
(2S)-2-[(2R)-1-aminopropan-2-yl]oxy-3-(1H-imidazol-5-yl)propanoic acid
CID 9837251
2-[3-(1H-imidazol-5-yl)propoxy]acetic acid;hydrochloride
CID 19766310
2-[3-(1H-imidazol-5-yl)propoxy]acetic acid
CID 19766311
2-[2-(1H-imidazol-5-yl)ethoxy]acetic acid
CID 19766402
1-(1H-imidazol-5-yl)propan-2-ol;oxalic acid
CID 21299397
ethyl acetate;5-propyl-1H-imidazole
CID 54226320
(3R)-4-(1H-imidazol-5-yl)-3-methoxybutan-2-one
CID 59664683
(3S)-4-(1H-imidazol-5-yl)-3-methoxybutan-2-one
CID 59664696

Frequently Asked Questions

What is the IUPAC name of bis[1-(1H-imidazol-5-yl)propan-2-yl] oxalate?
The IUPAC name of bis[1-(1H-imidazol-5-yl)propan-2-yl] oxalate (CID 69334087) is bis[1-(1H-imidazol-5-yl)propan-2-yl] oxalate.
What is the SMILES notation for bis[1-(1H-imidazol-5-yl)propan-2-yl] oxalate?
The canonical SMILES for bis[1-(1H-imidazol-5-yl)propan-2-yl] oxalate is CC(Cc1cnc[nH]1)OC(=O)C(=O)OC(C)Cc1cnc[nH]1.
What is the InChIKey of bis[1-(1H-imidazol-5-yl)propan-2-yl] oxalate?
The InChIKey is RSMBDIFHISGLGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O4/c1-9(3-11-5-15-7-17-11)21-13(19)14(20)22-10(2)4-12-6-16-8-18-12/h5-10H,3-4H2,1-2H3,(H,15,17)(H,16,18).
What are the key properties of bis[1-(1H-imidazol-5-yl)propan-2-yl] oxalate?
bis[1-(1H-imidazol-5-yl)propan-2-yl] oxalate has a molecular weight of 306.32 g/mol, XLogP of 0.78, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1-(1H-imidazol-5-yl)propan-2-yl] oxalate is sourced from PubChem (CID 69334087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).