methyl 4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepane-1-carboxylate

C12H17N3O4 — CID 110645755

IUPACmethyl 4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepane-1-carboxylate
SMILESCOC(=O)N1CCCN(C(=O)c2cc(C)on2)CC1
InChIInChI=1S/C12H17N3O4/c1-9-8-10(13-19-9)11(16)14-4-3-5-15(7-6-14)12(17)18-2/h8H,3-7H2,1-2H3
InChIKeyFXUWADANKVPVQB-UHFFFAOYSA-N
MW267.28 g/mol
LogP0.90
Rot. Bonds1

About methyl 4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepane-1-carboxylate

methyl 4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepane-1-carboxylate (PubChem CID 110645755) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is methyl 4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepane-1-carboxylate
PubChem CID110645755
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Namemethyl 4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepane-1-carboxylate
SMILESCOC(=O)N1CCCN(C(=O)c2cc(C)on2)CC1
InChIInChI=1S/C12H17N3O4/c1-9-8-10(13-19-9)11(16)14-4-3-5-15(7-6-14)12(17)18-2/h8H,3-7H2,1-2H3
InChIKeyFXUWADANKVPVQB-UHFFFAOYSA-N
XLogP0.90
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 110645702
(5-methyl-1,2-oxazol-3-yl)-[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110645762
methyl 1-(5-methyl-1,2-oxazole-3-carbonyl)piperidine-3-carboxylate
CID 78919150
2,2-dimethyl-1-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]propan-1-one
CID 110328421
3-(4-methoxyphenyl)-1-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 110645765
(4-cyclopentylpiperazin-1-yl)-(5-methyl-1,2-oxazol-3-yl)methanone
CID 121184683
1-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]-2-phenylethanone
CID 110645725
1-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]-2-phenoxyethanone
CID 110645731
methyl 4-(3-methyl-1,2-oxazole-5-carbonyl)piperazine-1-carboxylate
CID 78904854
methyl 4-[5-(4-hydroxyphenyl)-1,2-oxazole-3-carbonyl]piperazine-1-carboxylate
CID 166309978
(2-methoxyphenyl)-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]methanone
CID 110328432
6-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]pyridazine-3-carboxylic acid
CID 138382841

Frequently Asked Questions

What is the IUPAC name of methyl 4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepane-1-carboxylate?
The IUPAC name of methyl 4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepane-1-carboxylate (CID 110645755) is methyl 4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepane-1-carboxylate.
What is the SMILES notation for methyl 4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepane-1-carboxylate?
The canonical SMILES for methyl 4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepane-1-carboxylate is COC(=O)N1CCCN(C(=O)c2cc(C)on2)CC1.
What is the InChIKey of methyl 4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepane-1-carboxylate?
The InChIKey is FXUWADANKVPVQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-9-8-10(13-19-9)11(16)14-4-3-5-15(7-6-14)12(17)18-2/h8H,3-7H2,1-2H3.
What are the key properties of methyl 4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepane-1-carboxylate?
methyl 4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepane-1-carboxylate has a molecular weight of 267.28 g/mol, XLogP of 0.90, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 110645755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).