1-[3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxopropyl]azepane-2-carboxylic acid

C14H21N3O4 — CID 64563366

IUPAC1-[3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxopropyl]azepane-2-carboxylic acid
SMILESCc1cc(NC(=O)CCN2CCCCCC2C(=O)O)no1
InChIInChI=1S/C14H21N3O4/c1-10-9-12(16-21-10)15-13(18)6-8-17-7-4-2-3-5-11(17)14(19)20/h9,11H,2-8H2,1H3,(H,19,20)(H,15,16,18)
InChIKeyUQSRGVUBFJKEOI-UHFFFAOYSA-N
MW295.34 g/mol
LogP1.64
Rot. Bonds5

About 1-[3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxopropyl]azepane-2-carboxylic acid

1-[3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxopropyl]azepane-2-carboxylic acid (PubChem CID 64563366) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is 1-[3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxopropyl]azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxopropyl]azepane-2-carboxylic acid
PubChem CID64563366
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Name1-[3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxopropyl]azepane-2-carboxylic acid
SMILESCc1cc(NC(=O)CCN2CCCCCC2C(=O)O)no1
InChIInChI=1S/C14H21N3O4/c1-10-9-12(16-21-10)15-13(18)6-8-17-7-4-2-3-5-11(17)14(19)20/h9,11H,2-8H2,1H3,(H,19,20)(H,15,16,18)
InChIKeyUQSRGVUBFJKEOI-UHFFFAOYSA-N
XLogP1.64
TPSA95.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxopropyl]azepane-2-carboxylic acid?
The IUPAC name of 1-[3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxopropyl]azepane-2-carboxylic acid (CID 64563366) is 1-[3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxopropyl]azepane-2-carboxylic acid.
What is the SMILES notation for 1-[3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxopropyl]azepane-2-carboxylic acid?
The canonical SMILES for 1-[3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxopropyl]azepane-2-carboxylic acid is Cc1cc(NC(=O)CCN2CCCCCC2C(=O)O)no1.
What is the InChIKey of 1-[3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxopropyl]azepane-2-carboxylic acid?
The InChIKey is UQSRGVUBFJKEOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-10-9-12(16-21-10)15-13(18)6-8-17-7-4-2-3-5-11(17)14(19)20/h9,11H,2-8H2,1H3,(H,19,20)(H,15,16,18).
What are the key properties of 1-[3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxopropyl]azepane-2-carboxylic acid?
1-[3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxopropyl]azepane-2-carboxylic acid has a molecular weight of 295.34 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxopropyl]azepane-2-carboxylic acid is sourced from PubChem (CID 64563366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).