1-(cyclopropylmethylsulfonyl)-5-oxopiperazine-2-carboxylic acid

C9H14N2O5S — CID 107435332

IUPAC1-(cyclopropylmethylsulfonyl)-5-oxopiperazine-2-carboxylic acid
SMILESO=C1CN(S(=O)(=O)CC2CC2)C(C(=O)O)CN1
InChIInChI=1S/C9H14N2O5S/c12-8-4-11(7(3-10-8)9(13)14)17(15,16)5-6-1-2-6/h6-7H,1-5H2,(H,10,12)(H,13,14)
InChIKeyKWKYFZRJTSGUJS-UHFFFAOYSA-N
MW262.29 g/mol
LogP-1.39
Rot. Bonds4

About 1-(cyclopropylmethylsulfonyl)-5-oxopiperazine-2-carboxylic acid

1-(cyclopropylmethylsulfonyl)-5-oxopiperazine-2-carboxylic acid (PubChem CID 107435332) has the molecular formula C9H14N2O5S and a molecular weight of 262.29 g/mol. Its IUPAC name is 1-(cyclopropylmethylsulfonyl)-5-oxopiperazine-2-carboxylic acid.

Molecular Properties

Compound Name1-(cyclopropylmethylsulfonyl)-5-oxopiperazine-2-carboxylic acid
PubChem CID107435332
Molecular FormulaC9H14N2O5S
Molecular Weight262.29 g/mol
Exact Mass262.06
IUPAC Name1-(cyclopropylmethylsulfonyl)-5-oxopiperazine-2-carboxylic acid
SMILESO=C1CN(S(=O)(=O)CC2CC2)C(C(=O)O)CN1
InChIInChI=1S/C9H14N2O5S/c12-8-4-11(7(3-10-8)9(13)14)17(15,16)5-6-1-2-6/h6-7H,1-5H2,(H,10,12)(H,13,14)
InChIKeyKWKYFZRJTSGUJS-UHFFFAOYSA-N
XLogP-1.39
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 5-1.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethylsulfonyl)-5-oxopiperazine-2-carboxylic acid?
The IUPAC name of 1-(cyclopropylmethylsulfonyl)-5-oxopiperazine-2-carboxylic acid (CID 107435332) is 1-(cyclopropylmethylsulfonyl)-5-oxopiperazine-2-carboxylic acid.
What is the SMILES notation for 1-(cyclopropylmethylsulfonyl)-5-oxopiperazine-2-carboxylic acid?
The canonical SMILES for 1-(cyclopropylmethylsulfonyl)-5-oxopiperazine-2-carboxylic acid is O=C1CN(S(=O)(=O)CC2CC2)C(C(=O)O)CN1.
What is the InChIKey of 1-(cyclopropylmethylsulfonyl)-5-oxopiperazine-2-carboxylic acid?
The InChIKey is KWKYFZRJTSGUJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O5S/c12-8-4-11(7(3-10-8)9(13)14)17(15,16)5-6-1-2-6/h6-7H,1-5H2,(H,10,12)(H,13,14).
What are the key properties of 1-(cyclopropylmethylsulfonyl)-5-oxopiperazine-2-carboxylic acid?
1-(cyclopropylmethylsulfonyl)-5-oxopiperazine-2-carboxylic acid has a molecular weight of 262.29 g/mol, XLogP of -1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethylsulfonyl)-5-oxopiperazine-2-carboxylic acid is sourced from PubChem (CID 107435332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).