2-[4-(1,2-oxazol-3-ylmethylsulfonyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid

C13H17N3O6S — CID 119186920

IUPAC2-[4-(1,2-oxazol-3-ylmethylsulfonyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1CC1C(=O)N1CCN(S(=O)(=O)Cc2ccon2)CC1
InChIInChI=1S/C13H17N3O6S/c17-12(10-7-11(10)13(18)19)15-2-4-16(5-3-15)23(20,21)8-9-1-6-22-14-9/h1,6,10-11H,2-5,7-8H2,(H,18,19)
InChIKeyHXIMITOVXJVIRY-UHFFFAOYSA-N
MW343.36 g/mol
LogP-0.63
Rot. Bonds5

About 2-[4-(1,2-oxazol-3-ylmethylsulfonyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid

2-[4-(1,2-oxazol-3-ylmethylsulfonyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid (PubChem CID 119186920) has the molecular formula C13H17N3O6S and a molecular weight of 343.36 g/mol. Its IUPAC name is 2-[4-(1,2-oxazol-3-ylmethylsulfonyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[4-(1,2-oxazol-3-ylmethylsulfonyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid
PubChem CID119186920
Molecular FormulaC13H17N3O6S
Molecular Weight343.36 g/mol
Exact Mass343.08
IUPAC Name2-[4-(1,2-oxazol-3-ylmethylsulfonyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1CC1C(=O)N1CCN(S(=O)(=O)Cc2ccon2)CC1
InChIInChI=1S/C13H17N3O6S/c17-12(10-7-11(10)13(18)19)15-2-4-16(5-3-15)23(20,21)8-9-1-6-22-14-9/h1,6,10-11H,2-5,7-8H2,(H,18,19)
InChIKeyHXIMITOVXJVIRY-UHFFFAOYSA-N
XLogP-0.63
TPSA121.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 5-0.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,2-oxazol-3-ylmethylsulfonyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[4-(1,2-oxazol-3-ylmethylsulfonyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid (CID 119186920) is 2-[4-(1,2-oxazol-3-ylmethylsulfonyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[4-(1,2-oxazol-3-ylmethylsulfonyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[4-(1,2-oxazol-3-ylmethylsulfonyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid is O=C(O)C1CC1C(=O)N1CCN(S(=O)(=O)Cc2ccon2)CC1.
What is the InChIKey of 2-[4-(1,2-oxazol-3-ylmethylsulfonyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid?
The InChIKey is HXIMITOVXJVIRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O6S/c17-12(10-7-11(10)13(18)19)15-2-4-16(5-3-15)23(20,21)8-9-1-6-22-14-9/h1,6,10-11H,2-5,7-8H2,(H,18,19).
What are the key properties of 2-[4-(1,2-oxazol-3-ylmethylsulfonyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid?
2-[4-(1,2-oxazol-3-ylmethylsulfonyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid has a molecular weight of 343.36 g/mol, XLogP of -0.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,2-oxazol-3-ylmethylsulfonyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 119186920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).