[1-(methylsulfanylmethyl)cyclopropyl]methyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate

C18H22N2O2S — CID 155325814

IUPAC[1-(methylsulfanylmethyl)cyclopropyl]methyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
SMILESCSCC1(COC(=O)c2cncn2[C@H](C)c2ccccc2)CC1
InChIInChI=1S/C18H22N2O2S/c1-14(15-6-4-3-5-7-15)20-13-19-10-16(20)17(21)22-11-18(8-9-18)12-23-2/h3-7,10,13-14H,8-9,11-12H2,1-2H3/t14-/m1/s1
InChIKeyNMYYKEMZZQOJQX-CQSZACIVSA-N
MW330.45 g/mol
LogP3.79
Rot. Bonds7

About [1-(methylsulfanylmethyl)cyclopropyl]methyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate

[1-(methylsulfanylmethyl)cyclopropyl]methyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate (PubChem CID 155325814) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is [1-(methylsulfanylmethyl)cyclopropyl]methyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate.

Molecular Properties

Compound Name[1-(methylsulfanylmethyl)cyclopropyl]methyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
PubChem CID155325814
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC Name[1-(methylsulfanylmethyl)cyclopropyl]methyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
SMILESCSCC1(COC(=O)c2cncn2[C@H](C)c2ccccc2)CC1
InChIInChI=1S/C18H22N2O2S/c1-14(15-6-4-3-5-7-15)20-13-19-10-16(20)17(21)22-11-18(8-9-18)12-23-2/h3-7,10,13-14H,8-9,11-12H2,1-2H3/t14-/m1/s1
InChIKeyNMYYKEMZZQOJQX-CQSZACIVSA-N
XLogP3.79
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(methoxymethyl)cyclopropyl]methyl 3-(1-phenylethyl)imidazole-4-carboxylate
CID 174880490
(1-ethylcyclobutyl)methyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 155325730
(1-hydroxycyclobutyl)methyl 3-(1-phenylethyl)imidazole-4-carboxylate
CID 155373640
(1-acetylcyclobutyl)methyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 118246216
(3-methyloxetan-3-yl)methyl 3-(1-phenylethyl)imidazole-4-carboxylate
CID 155373628
[3-(difluoromethyl)oxetan-3-yl]methyl 3-(1-phenylethyl)imidazole-4-carboxylate
CID 155373636
(3-methoxycarbonyloxetan-3-yl)methyl 3-(1-phenylethyl)imidazole-4-carboxylate
CID 78140425
methoxycarbonyloxymethyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 154601739
(3-oxo-2-phenylbutyl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 118246219
(2-methyl-3-oxopropyl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 129313659
3-propan-2-yloxycarbonyloxypropyl 3-(1-phenylethyl)imidazole-4-carboxylate
CID 174877574
(2-cyclobutyloxy-2-oxoethyl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 118246213

Frequently Asked Questions

What is the IUPAC name of [1-(methylsulfanylmethyl)cyclopropyl]methyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate?
The IUPAC name of [1-(methylsulfanylmethyl)cyclopropyl]methyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate (CID 155325814) is [1-(methylsulfanylmethyl)cyclopropyl]methyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate.
What is the SMILES notation for [1-(methylsulfanylmethyl)cyclopropyl]methyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate?
The canonical SMILES for [1-(methylsulfanylmethyl)cyclopropyl]methyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate is CSCC1(COC(=O)c2cncn2[C@H](C)c2ccccc2)CC1.
What is the InChIKey of [1-(methylsulfanylmethyl)cyclopropyl]methyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate?
The InChIKey is NMYYKEMZZQOJQX-CQSZACIVSA-N. The full InChI is InChI=1S/C18H22N2O2S/c1-14(15-6-4-3-5-7-15)20-13-19-10-16(20)17(21)22-11-18(8-9-18)12-23-2/h3-7,10,13-14H,8-9,11-12H2,1-2H3/t14-/m1/s1.
What are the key properties of [1-(methylsulfanylmethyl)cyclopropyl]methyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate?
[1-(methylsulfanylmethyl)cyclopropyl]methyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate has a molecular weight of 330.45 g/mol, XLogP of 3.79, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(methylsulfanylmethyl)cyclopropyl]methyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate is sourced from PubChem (CID 155325814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).