2,2-dimethyl-3-[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)azepane-1-carbonyl]cyclopropane-1-carboxylic acid

C18H27N3O4 — CID 132971786

IUPAC2,2-dimethyl-3-[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)azepane-1-carbonyl]cyclopropane-1-carboxylic acid
SMILESCC(C)c1nc(C2CCCCCN2C(=O)C2C(C(=O)O)C2(C)C)no1
InChIInChI=1S/C18H27N3O4/c1-10(2)15-19-14(20-25-15)11-8-6-5-7-9-21(11)16(22)12-13(17(23)24)18(12,3)4/h10-13H,5-9H2,1-4H3,(H,23,24)
InChIKeyNNKVSTDEHRCTRX-UHFFFAOYSA-N
MW349.43 g/mol
LogP2.99
Rot. Bonds4

About 2,2-dimethyl-3-[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)azepane-1-carbonyl]cyclopropane-1-carboxylic acid

2,2-dimethyl-3-[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)azepane-1-carbonyl]cyclopropane-1-carboxylic acid (PubChem CID 132971786) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is 2,2-dimethyl-3-[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)azepane-1-carbonyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)azepane-1-carbonyl]cyclopropane-1-carboxylic acid
PubChem CID132971786
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Name2,2-dimethyl-3-[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)azepane-1-carbonyl]cyclopropane-1-carboxylic acid
SMILESCC(C)c1nc(C2CCCCCN2C(=O)C2C(C(=O)O)C2(C)C)no1
InChIInChI=1S/C18H27N3O4/c1-10(2)15-19-14(20-25-15)11-8-6-5-7-9-21(11)16(22)12-13(17(23)24)18(12,3)4/h10-13H,5-9H2,1-4H3,(H,23,24)
InChIKeyNNKVSTDEHRCTRX-UHFFFAOYSA-N
XLogP2.99
TPSA96.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)azepane-1-carbonyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2,2-dimethyl-3-[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)azepane-1-carbonyl]cyclopropane-1-carboxylic acid (CID 132971786) is 2,2-dimethyl-3-[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)azepane-1-carbonyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2,2-dimethyl-3-[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)azepane-1-carbonyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2,2-dimethyl-3-[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)azepane-1-carbonyl]cyclopropane-1-carboxylic acid is CC(C)c1nc(C2CCCCCN2C(=O)C2C(C(=O)O)C2(C)C)no1.
What is the InChIKey of 2,2-dimethyl-3-[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)azepane-1-carbonyl]cyclopropane-1-carboxylic acid?
The InChIKey is NNKVSTDEHRCTRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-10(2)15-19-14(20-25-15)11-8-6-5-7-9-21(11)16(22)12-13(17(23)24)18(12,3)4/h10-13H,5-9H2,1-4H3,(H,23,24).
What are the key properties of 2,2-dimethyl-3-[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)azepane-1-carbonyl]cyclopropane-1-carboxylic acid?
2,2-dimethyl-3-[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)azepane-1-carbonyl]cyclopropane-1-carboxylic acid has a molecular weight of 349.43 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)azepane-1-carbonyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 132971786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).