methyl 4-[5-methyl-4-[[methyl-[(3S)-oxolan-3-yl]amino]methyl]-1,3-oxazol-2-yl]benzoate

C18H22N2O4 — CID 42595758

IUPACmethyl 4-[5-methyl-4-[[methyl-[(3S)-oxolan-3-yl]amino]methyl]-1,3-oxazol-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nc(CN(C)[C@H]3CCOC3)c(C)o2)cc1
InChIInChI=1S/C18H22N2O4/c1-12-16(10-20(2)15-8-9-23-11-15)19-17(24-12)13-4-6-14(7-5-13)18(21)22-3/h4-7,15H,8-11H2,1-3H3/t15-/m0/s1
InChIKeySPMIPPMQGPQAGR-HNNXBMFYSA-N
MW330.38 g/mol
LogP2.66
Rot. Bonds5

About methyl 4-[5-methyl-4-[[methyl-[(3S)-oxolan-3-yl]amino]methyl]-1,3-oxazol-2-yl]benzoate

methyl 4-[5-methyl-4-[[methyl-[(3S)-oxolan-3-yl]amino]methyl]-1,3-oxazol-2-yl]benzoate (PubChem CID 42595758) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is methyl 4-[5-methyl-4-[[methyl-[(3S)-oxolan-3-yl]amino]methyl]-1,3-oxazol-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-methyl-4-[[methyl-[(3S)-oxolan-3-yl]amino]methyl]-1,3-oxazol-2-yl]benzoate
PubChem CID42595758
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Namemethyl 4-[5-methyl-4-[[methyl-[(3S)-oxolan-3-yl]amino]methyl]-1,3-oxazol-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nc(CN(C)[C@H]3CCOC3)c(C)o2)cc1
InChIInChI=1S/C18H22N2O4/c1-12-16(10-20(2)15-8-9-23-11-15)19-17(24-12)13-4-6-14(7-5-13)18(21)22-3/h4-7,15H,8-11H2,1-3H3/t15-/m0/s1
InChIKeySPMIPPMQGPQAGR-HNNXBMFYSA-N
XLogP2.66
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[5-methyl-4-[[methyl-[(3S)-oxolan-3-yl]amino]methyl]-1,3-oxazol-2-yl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

N-methyl-N-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]oxolan-3-amine
CID 45249976
N-methyl-N-[(5-methyl-2-naphthalen-2-yl-1,3-oxazol-4-yl)methyl]oxolan-3-amine
CID 45178099
methyl 4-[4-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]methyl]-5-methyl-1,3-oxazol-2-yl]benzoate
CID 45173206
N-methyl-N-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]oxolan-3-amine
CID 45191507
methyl 3-bromo-4-[[methyl(oxolan-3-yl)amino]methyl]benzoate
CID 102768022
methyl 4-[4-[(2-methoxyethylamino)methyl]-5-methyl-1,3-oxazol-2-yl]benzoate
CID 20955289
methyl 4-[4-(2,3-dihydroindol-1-ylmethyl)-5-methyl-1,3-oxazol-2-yl]benzoate
CID 20955301
ethyl 4-[[2-(4-methoxycarbonylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperazine-1-carboxylate
CID 28872252
methyl 4-[4-[[3-(2-fluorophenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-oxazol-2-yl]benzoate
CID 45171850
methyl 4-[4-[[4-(2-fluorophenoxy)piperidin-1-yl]methyl]-5-methyl-1,3-oxazol-2-yl]benzoate
CID 42381184
methyl 4-[4-[[(2S)-2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-oxazol-2-yl]benzoate
CID 42244942
methyl 4-[4-[[(2S)-4-ethyl-2-methyl-3-oxopiperazin-1-yl]methyl]-5-methyl-1,3-oxazol-2-yl]benzoate
CID 42286543

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-methyl-4-[[methyl-[(3S)-oxolan-3-yl]amino]methyl]-1,3-oxazol-2-yl]benzoate?
The IUPAC name of methyl 4-[5-methyl-4-[[methyl-[(3S)-oxolan-3-yl]amino]methyl]-1,3-oxazol-2-yl]benzoate (CID 42595758) is methyl 4-[5-methyl-4-[[methyl-[(3S)-oxolan-3-yl]amino]methyl]-1,3-oxazol-2-yl]benzoate.
What is the SMILES notation for methyl 4-[5-methyl-4-[[methyl-[(3S)-oxolan-3-yl]amino]methyl]-1,3-oxazol-2-yl]benzoate?
The canonical SMILES for methyl 4-[5-methyl-4-[[methyl-[(3S)-oxolan-3-yl]amino]methyl]-1,3-oxazol-2-yl]benzoate is COC(=O)c1ccc(-c2nc(CN(C)[C@H]3CCOC3)c(C)o2)cc1.
What is the InChIKey of methyl 4-[5-methyl-4-[[methyl-[(3S)-oxolan-3-yl]amino]methyl]-1,3-oxazol-2-yl]benzoate?
The InChIKey is SPMIPPMQGPQAGR-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-12-16(10-20(2)15-8-9-23-11-15)19-17(24-12)13-4-6-14(7-5-13)18(21)22-3/h4-7,15H,8-11H2,1-3H3/t15-/m0/s1.
What are the key properties of methyl 4-[5-methyl-4-[[methyl-[(3S)-oxolan-3-yl]amino]methyl]-1,3-oxazol-2-yl]benzoate?
methyl 4-[5-methyl-4-[[methyl-[(3S)-oxolan-3-yl]amino]methyl]-1,3-oxazol-2-yl]benzoate has a molecular weight of 330.38 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-methyl-4-[[methyl-[(3S)-oxolan-3-yl]amino]methyl]-1,3-oxazol-2-yl]benzoate is sourced from PubChem (CID 42595758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).