2-methoxycarbonylpiperazine-1-carboxylic acid;2,2,2-trifluoroacetic acid

C9H13F3N2O6 — CID 146484568

IUPAC2-methoxycarbonylpiperazine-1-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCOC(=O)C1CNCCN1C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C7H12N2O4.C2HF3O2/c1-13-6(10)5-4-8-2-3-9(5)7(11)12;3-2(4,5)1(6)7/h5,8H,2-4H2,1H3,(H,11,12);(H,6,7)
InChIKeyAJFNIKVUYOCSRU-UHFFFAOYSA-N
MW302.21 g/mol
LogP-0.26
Rot. Bonds1

About 2-methoxycarbonylpiperazine-1-carboxylic acid;2,2,2-trifluoroacetic acid

2-methoxycarbonylpiperazine-1-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 146484568) has the molecular formula C9H13F3N2O6 and a molecular weight of 302.21 g/mol. Its IUPAC name is 2-methoxycarbonylpiperazine-1-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-methoxycarbonylpiperazine-1-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID146484568
Molecular FormulaC9H13F3N2O6
Molecular Weight302.21 g/mol
Exact Mass302.07
IUPAC Name2-methoxycarbonylpiperazine-1-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCOC(=O)C1CNCCN1C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C7H12N2O4.C2HF3O2/c1-13-6(10)5-4-8-2-3-9(5)7(11)12;3-2(4,5)1(6)7/h5,8H,2-4H2,1H3,(H,11,12);(H,6,7)
InChIKeyAJFNIKVUYOCSRU-UHFFFAOYSA-N
XLogP-0.26
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.21
LogP ≤ 5-0.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methoxycarbonylpiperazine-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-methoxycarbonylpiperazine-1-carboxylic acid;2,2,2-trifluoroacetic acid (CID 146484568) is 2-methoxycarbonylpiperazine-1-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-methoxycarbonylpiperazine-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-methoxycarbonylpiperazine-1-carboxylic acid;2,2,2-trifluoroacetic acid is COC(=O)C1CNCCN1C(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of 2-methoxycarbonylpiperazine-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is AJFNIKVUYOCSRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O4.C2HF3O2/c1-13-6(10)5-4-8-2-3-9(5)7(11)12;3-2(4,5)1(6)7/h5,8H,2-4H2,1H3,(H,11,12);(H,6,7).
What are the key properties of 2-methoxycarbonylpiperazine-1-carboxylic acid;2,2,2-trifluoroacetic acid?
2-methoxycarbonylpiperazine-1-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 302.21 g/mol, XLogP of -0.26, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxycarbonylpiperazine-1-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146484568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).