5-(4-propan-2-ylazepane-1-carbonyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid

C14H22N2O4 — CID 107427251

IUPAC5-(4-propan-2-ylazepane-1-carbonyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
SMILESCC(C)C1CCCN(C(=O)C2CC(C(=O)O)=NO2)CC1
InChIInChI=1S/C14H22N2O4/c1-9(2)10-4-3-6-16(7-5-10)13(17)12-8-11(14(18)19)15-20-12/h9-10,12H,3-8H2,1-2H3,(H,18,19)
InChIKeyASNSZOCITWNFTQ-UHFFFAOYSA-N
MW282.34 g/mol
LogP1.50
Rot. Bonds3

About 5-(4-propan-2-ylazepane-1-carbonyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid

5-(4-propan-2-ylazepane-1-carbonyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid (PubChem CID 107427251) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is 5-(4-propan-2-ylazepane-1-carbonyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(4-propan-2-ylazepane-1-carbonyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
PubChem CID107427251
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC Name5-(4-propan-2-ylazepane-1-carbonyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
SMILESCC(C)C1CCCN(C(=O)C2CC(C(=O)O)=NO2)CC1
InChIInChI=1S/C14H22N2O4/c1-9(2)10-4-3-6-16(7-5-10)13(17)12-8-11(14(18)19)15-20-12/h9-10,12H,3-8H2,1-2H3,(H,18,19)
InChIKeyASNSZOCITWNFTQ-UHFFFAOYSA-N
XLogP1.50
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-propan-2-ylazepane-1-carbonyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-(4-propan-2-ylazepane-1-carbonyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid (CID 107427251) is 5-(4-propan-2-ylazepane-1-carbonyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-(4-propan-2-ylazepane-1-carbonyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-(4-propan-2-ylazepane-1-carbonyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid is CC(C)C1CCCN(C(=O)C2CC(C(=O)O)=NO2)CC1.
What is the InChIKey of 5-(4-propan-2-ylazepane-1-carbonyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The InChIKey is ASNSZOCITWNFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4/c1-9(2)10-4-3-6-16(7-5-10)13(17)12-8-11(14(18)19)15-20-12/h9-10,12H,3-8H2,1-2H3,(H,18,19).
What are the key properties of 5-(4-propan-2-ylazepane-1-carbonyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
5-(4-propan-2-ylazepane-1-carbonyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid has a molecular weight of 282.34 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-propan-2-ylazepane-1-carbonyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 107427251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).