5-[(5-oxo-1,4-diazepan-1-yl)methyl]-1,2-oxazole-3-carboxylic acid

C10H13N3O4 — CID 63003611

IUPAC5-[(5-oxo-1,4-diazepan-1-yl)methyl]-1,2-oxazole-3-carboxylic acid
SMILESO=C1CCN(Cc2cc(C(=O)O)no2)CCN1
InChIInChI=1S/C10H13N3O4/c14-9-1-3-13(4-2-11-9)6-7-5-8(10(15)16)12-17-7/h5H,1-4,6H2,(H,11,14)(H,15,16)
InChIKeyCSPIPYAIZGKDSH-UHFFFAOYSA-N
MW239.23 g/mol
LogP-0.31
Rot. Bonds3

About 5-[(5-oxo-1,4-diazepan-1-yl)methyl]-1,2-oxazole-3-carboxylic acid

5-[(5-oxo-1,4-diazepan-1-yl)methyl]-1,2-oxazole-3-carboxylic acid (PubChem CID 63003611) has the molecular formula C10H13N3O4 and a molecular weight of 239.23 g/mol. Its IUPAC name is 5-[(5-oxo-1,4-diazepan-1-yl)methyl]-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[(5-oxo-1,4-diazepan-1-yl)methyl]-1,2-oxazole-3-carboxylic acid
PubChem CID63003611
Molecular FormulaC10H13N3O4
Molecular Weight239.23 g/mol
Exact Mass239.09
IUPAC Name5-[(5-oxo-1,4-diazepan-1-yl)methyl]-1,2-oxazole-3-carboxylic acid
SMILESO=C1CCN(Cc2cc(C(=O)O)no2)CCN1
InChIInChI=1S/C10H13N3O4/c14-9-1-3-13(4-2-11-9)6-7-5-8(10(15)16)12-17-7/h5H,1-4,6H2,(H,11,14)(H,15,16)
InChIKeyCSPIPYAIZGKDSH-UHFFFAOYSA-N
XLogP-0.31
TPSA95.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(3-oxopiperazin-1-yl)methyl]-1,2-oxazole-3-carboxylic acid
CID 61397934
5-[(4-oxopiperidin-1-yl)methyl]-1,2-oxazole-3-carboxylic acid
CID 61397903
5-(piperazin-1-ylmethyl)-1,2-oxazole-3-carboxylic acid
CID 61397942
5-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-1,2-oxazole-3-carboxylic acid
CID 106670144
3-methyl-5-[(5-oxo-1,4-diazepan-1-yl)methyl]furan-2-carboxylic acid
CID 63002732
5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2-oxazole-3-carboxylic acid
CID 61397824
5-[[4-(2-methylpropyl)piperazin-1-yl]methyl]-1,2-oxazole-3-carboxylic acid
CID 55117077
5-[[4-(dimethylamino)piperidin-1-yl]methyl]-1,2-oxazole-3-carboxylic acid
CID 61397827
5-[(4-methyl-1,4-diazepan-1-yl)methyl]-1,2-oxazole-3-carboxylic acid
CID 61397847
5-(3-azaspiro[5.5]undecan-3-ylmethyl)-1,2-oxazole-3-carboxylic acid
CID 62937964
5-[[4-(2-hydroxyethoxy)piperidin-1-yl]methyl]-1,2-oxazole-3-carboxylic acid
CID 82691708
5-[(5-bromo-2,4-dioxopyrimidin-1-yl)methyl]-1,2-oxazole-3-carboxylic acid
CID 63777261

Frequently Asked Questions

What is the IUPAC name of 5-[(5-oxo-1,4-diazepan-1-yl)methyl]-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-[(5-oxo-1,4-diazepan-1-yl)methyl]-1,2-oxazole-3-carboxylic acid (CID 63003611) is 5-[(5-oxo-1,4-diazepan-1-yl)methyl]-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-[(5-oxo-1,4-diazepan-1-yl)methyl]-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-[(5-oxo-1,4-diazepan-1-yl)methyl]-1,2-oxazole-3-carboxylic acid is O=C1CCN(Cc2cc(C(=O)O)no2)CCN1.
What is the InChIKey of 5-[(5-oxo-1,4-diazepan-1-yl)methyl]-1,2-oxazole-3-carboxylic acid?
The InChIKey is CSPIPYAIZGKDSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O4/c14-9-1-3-13(4-2-11-9)6-7-5-8(10(15)16)12-17-7/h5H,1-4,6H2,(H,11,14)(H,15,16).
What are the key properties of 5-[(5-oxo-1,4-diazepan-1-yl)methyl]-1,2-oxazole-3-carboxylic acid?
5-[(5-oxo-1,4-diazepan-1-yl)methyl]-1,2-oxazole-3-carboxylic acid has a molecular weight of 239.23 g/mol, XLogP of -0.31, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-oxo-1,4-diazepan-1-yl)methyl]-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 63003611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).