methyl 1-[3-[[5-(pyrrolidin-1-ylmethyl)-1,2-oxazole-3-carbonyl]amino]phenyl]cyclobutane-1-carboxylate

C21H25N3O4 — CID 167827227

IUPACmethyl 1-[3-[[5-(pyrrolidin-1-ylmethyl)-1,2-oxazole-3-carbonyl]amino]phenyl]cyclobutane-1-carboxylate
SMILESCOC(=O)C1(c2cccc(NC(=O)c3cc(CN4CCCC4)on3)c2)CCC1
InChIInChI=1S/C21H25N3O4/c1-27-20(26)21(8-5-9-21)15-6-4-7-16(12-15)22-19(25)18-13-17(28-23-18)14-24-10-2-3-11-24/h4,6-7,12-13H,2-3,5,8-11,14H2,1H3,(H,22,25)
InChIKeyYWQABZJBQYKGQO-UHFFFAOYSA-N
MW383.45 g/mol
LogP3.12
Rot. Bonds6

About methyl 1-[3-[[5-(pyrrolidin-1-ylmethyl)-1,2-oxazole-3-carbonyl]amino]phenyl]cyclobutane-1-carboxylate

methyl 1-[3-[[5-(pyrrolidin-1-ylmethyl)-1,2-oxazole-3-carbonyl]amino]phenyl]cyclobutane-1-carboxylate (PubChem CID 167827227) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is methyl 1-[3-[[5-(pyrrolidin-1-ylmethyl)-1,2-oxazole-3-carbonyl]amino]phenyl]cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-[[5-(pyrrolidin-1-ylmethyl)-1,2-oxazole-3-carbonyl]amino]phenyl]cyclobutane-1-carboxylate
PubChem CID167827227
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Namemethyl 1-[3-[[5-(pyrrolidin-1-ylmethyl)-1,2-oxazole-3-carbonyl]amino]phenyl]cyclobutane-1-carboxylate
SMILESCOC(=O)C1(c2cccc(NC(=O)c3cc(CN4CCCC4)on3)c2)CCC1
InChIInChI=1S/C21H25N3O4/c1-27-20(26)21(8-5-9-21)15-6-4-7-16(12-15)22-19(25)18-13-17(28-23-18)14-24-10-2-3-11-24/h4,6-7,12-13H,2-3,5,8-11,14H2,1H3,(H,22,25)
InChIKeyYWQABZJBQYKGQO-UHFFFAOYSA-N
XLogP3.12
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 1-[3-[[5-(pyrrolidin-1-ylmethyl)-1,2-oxazole-3-carbonyl]amino]phenyl]cyclobutane-1-carboxylate with MolForge

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Related Compounds

N-(3-methoxyphenyl)-5-(pyrrolidin-1-ylmethyl)-1,2-oxazole-3-carboxamide
CID 20950959
N-(3-fluorophenyl)-5-(pyrrolidin-1-ylmethyl)-1,2-oxazole-3-carboxamide
CID 20950969
N-(4-bromo-3-methylphenyl)-5-(pyrrolidin-1-ylmethyl)-1,2-oxazole-3-carboxamide
CID 20950980
N-(2,6-dimethylphenyl)-5-(pyrrolidin-1-ylmethyl)-1,2-oxazole-3-carboxamide
CID 46341535
N-(4-chlorophenyl)-5-(pyrrolidin-1-ylmethyl)-1,2-oxazole-3-carboxamide
CID 20950962
N-[3-(1-methyltetrazol-5-yl)phenyl]-5-(piperidin-1-ylmethyl)-1,2-oxazole-3-carboxamide
CID 155950743
N-(3-fluorophenyl)-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
CID 20950886
N-[4-(morpholin-4-ylmethyl)phenyl]-5-(pyrrolidin-1-ylmethyl)-1,2-oxazole-3-carboxamide
CID 20950987
methyl 1-[3-[(4-amino-3,5-difluorobenzoyl)amino]phenyl]cyclobutane-1-carboxylate
CID 167852729
5-(azocan-1-ylmethyl)-1,2-oxazole-3-carbohydrazide
CID 63570998
N-(2-chloro-4-methylphenyl)-5-(pyrrolidin-1-ylmethyl)-1,2-oxazole-3-carboxamide
CID 20950976
methyl 1-(3-bromophenyl)cyclobutane-1-carboxylate
CID 75487937

Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-[[5-(pyrrolidin-1-ylmethyl)-1,2-oxazole-3-carbonyl]amino]phenyl]cyclobutane-1-carboxylate?
The IUPAC name of methyl 1-[3-[[5-(pyrrolidin-1-ylmethyl)-1,2-oxazole-3-carbonyl]amino]phenyl]cyclobutane-1-carboxylate (CID 167827227) is methyl 1-[3-[[5-(pyrrolidin-1-ylmethyl)-1,2-oxazole-3-carbonyl]amino]phenyl]cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 1-[3-[[5-(pyrrolidin-1-ylmethyl)-1,2-oxazole-3-carbonyl]amino]phenyl]cyclobutane-1-carboxylate?
The canonical SMILES for methyl 1-[3-[[5-(pyrrolidin-1-ylmethyl)-1,2-oxazole-3-carbonyl]amino]phenyl]cyclobutane-1-carboxylate is COC(=O)C1(c2cccc(NC(=O)c3cc(CN4CCCC4)on3)c2)CCC1.
What is the InChIKey of methyl 1-[3-[[5-(pyrrolidin-1-ylmethyl)-1,2-oxazole-3-carbonyl]amino]phenyl]cyclobutane-1-carboxylate?
The InChIKey is YWQABZJBQYKGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-27-20(26)21(8-5-9-21)15-6-4-7-16(12-15)22-19(25)18-13-17(28-23-18)14-24-10-2-3-11-24/h4,6-7,12-13H,2-3,5,8-11,14H2,1H3,(H,22,25).
What are the key properties of methyl 1-[3-[[5-(pyrrolidin-1-ylmethyl)-1,2-oxazole-3-carbonyl]amino]phenyl]cyclobutane-1-carboxylate?
methyl 1-[3-[[5-(pyrrolidin-1-ylmethyl)-1,2-oxazole-3-carbonyl]amino]phenyl]cyclobutane-1-carboxylate has a molecular weight of 383.45 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-[[5-(pyrrolidin-1-ylmethyl)-1,2-oxazole-3-carbonyl]amino]phenyl]cyclobutane-1-carboxylate is sourced from PubChem (CID 167827227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).