(1-ethynylcyclobutyl) 3-(1-phenylethyl)imidazole-4-carboxylate

C18H18N2O2 — CID 155373516

IUPAC(1-ethynylcyclobutyl) 3-(1-phenylethyl)imidazole-4-carboxylate
SMILESC#CC1(OC(=O)c2cncn2C(C)c2ccccc2)CCC1
InChIInChI=1S/C18H18N2O2/c1-3-18(10-7-11-18)22-17(21)16-12-19-13-20(16)14(2)15-8-5-4-6-9-15/h1,4-6,8-9,12-14H,7,10-11H2,2H3
InChIKeyPXTRKUSGFVKEDU-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.21
Rot. Bonds4

About (1-ethynylcyclobutyl) 3-(1-phenylethyl)imidazole-4-carboxylate

(1-ethynylcyclobutyl) 3-(1-phenylethyl)imidazole-4-carboxylate (PubChem CID 155373516) has the molecular formula C18H18N2O2 and a molecular weight of 294.35 g/mol. Its IUPAC name is (1-ethynylcyclobutyl) 3-(1-phenylethyl)imidazole-4-carboxylate.

Molecular Properties

Compound Name(1-ethynylcyclobutyl) 3-(1-phenylethyl)imidazole-4-carboxylate
PubChem CID155373516
Molecular FormulaC18H18N2O2
Molecular Weight294.35 g/mol
Exact Mass294.14
IUPAC Name(1-ethynylcyclobutyl) 3-(1-phenylethyl)imidazole-4-carboxylate
SMILESC#CC1(OC(=O)c2cncn2C(C)c2ccccc2)CCC1
InChIInChI=1S/C18H18N2O2/c1-3-18(10-7-11-18)22-17(21)16-12-19-13-20(16)14(2)15-8-5-4-6-9-15/h1,4-6,8-9,12-14H,7,10-11H2,2H3
InChIKeyPXTRKUSGFVKEDU-UHFFFAOYSA-N
XLogP3.21
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1-hydroxycyclobutyl)methyl 3-(1-phenylethyl)imidazole-4-carboxylate
CID 155373640
(1-ethylcyclobutyl)methyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 155325730
(1-acetylcyclobutyl)methyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 118246216
methyl 4-[3-[(1R)-1-phenylethyl]imidazole-4-carbonyl]oxypiperidine-4-carboxylate
CID 71656500
[3-(oxiran-2-yl)oxetan-3-yl] 3-(1-phenylethyl)imidazole-4-carboxylate
CID 155373567
[3-(oxiran-2-yl)oxetan-3-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 155325742
[1-(methoxymethyl)cyclopropyl]methyl 3-(1-phenylethyl)imidazole-4-carboxylate
CID 174880490
(2-methyl-3-oxopropyl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 129313659
[1-(methylsulfanylmethyl)cyclopropyl]methyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 155325814
[(2S)-1-methoxy-1-oxopropan-2-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 71657703
methoxycarbonyloxymethyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 154601739
[(E)-hex-3-en-3-yl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 155325874

Frequently Asked Questions

What is the IUPAC name of (1-ethynylcyclobutyl) 3-(1-phenylethyl)imidazole-4-carboxylate?
The IUPAC name of (1-ethynylcyclobutyl) 3-(1-phenylethyl)imidazole-4-carboxylate (CID 155373516) is (1-ethynylcyclobutyl) 3-(1-phenylethyl)imidazole-4-carboxylate.
What is the SMILES notation for (1-ethynylcyclobutyl) 3-(1-phenylethyl)imidazole-4-carboxylate?
The canonical SMILES for (1-ethynylcyclobutyl) 3-(1-phenylethyl)imidazole-4-carboxylate is C#CC1(OC(=O)c2cncn2C(C)c2ccccc2)CCC1.
What is the InChIKey of (1-ethynylcyclobutyl) 3-(1-phenylethyl)imidazole-4-carboxylate?
The InChIKey is PXTRKUSGFVKEDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2/c1-3-18(10-7-11-18)22-17(21)16-12-19-13-20(16)14(2)15-8-5-4-6-9-15/h1,4-6,8-9,12-14H,7,10-11H2,2H3.
What are the key properties of (1-ethynylcyclobutyl) 3-(1-phenylethyl)imidazole-4-carboxylate?
(1-ethynylcyclobutyl) 3-(1-phenylethyl)imidazole-4-carboxylate has a molecular weight of 294.35 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethynylcyclobutyl) 3-(1-phenylethyl)imidazole-4-carboxylate is sourced from PubChem (CID 155373516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).