4-[3-methoxy-4-(oxetan-3-yloxy)phenyl]-2-methylpiperazine-1-carboxylic acid

C16H22N2O5 — CID 69098618

IUPAC4-[3-methoxy-4-(oxetan-3-yloxy)phenyl]-2-methylpiperazine-1-carboxylic acid
SMILESCOc1cc(N2CCN(C(=O)O)C(C)C2)ccc1OC1COC1
InChIInChI=1S/C16H22N2O5/c1-11-8-17(5-6-18(11)16(19)20)12-3-4-14(15(7-12)21-2)23-13-9-22-10-13/h3-4,7,11,13H,5-6,8-10H2,1-2H3,(H,19,20)
InChIKeyBRAHCZFAWRMQTP-UHFFFAOYSA-N
MW322.36 g/mol
LogP1.66
Rot. Bonds4

About 4-[3-methoxy-4-(oxetan-3-yloxy)phenyl]-2-methylpiperazine-1-carboxylic acid

4-[3-methoxy-4-(oxetan-3-yloxy)phenyl]-2-methylpiperazine-1-carboxylic acid (PubChem CID 69098618) has the molecular formula C16H22N2O5 and a molecular weight of 322.36 g/mol. Its IUPAC name is 4-[3-methoxy-4-(oxetan-3-yloxy)phenyl]-2-methylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-methoxy-4-(oxetan-3-yloxy)phenyl]-2-methylpiperazine-1-carboxylic acid
PubChem CID69098618
Molecular FormulaC16H22N2O5
Molecular Weight322.36 g/mol
Exact Mass322.15
IUPAC Name4-[3-methoxy-4-(oxetan-3-yloxy)phenyl]-2-methylpiperazine-1-carboxylic acid
SMILESCOc1cc(N2CCN(C(=O)O)C(C)C2)ccc1OC1COC1
InChIInChI=1S/C16H22N2O5/c1-11-8-17(5-6-18(11)16(19)20)12-3-4-14(15(7-12)21-2)23-13-9-22-10-13/h3-4,7,11,13H,5-6,8-10H2,1-2H3,(H,19,20)
InChIKeyBRAHCZFAWRMQTP-UHFFFAOYSA-N
XLogP1.66
TPSA71.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-methoxy-4-(oxetan-3-yloxy)phenyl]-2-methylpiperazine-1-carboxylic acid?
The IUPAC name of 4-[3-methoxy-4-(oxetan-3-yloxy)phenyl]-2-methylpiperazine-1-carboxylic acid (CID 69098618) is 4-[3-methoxy-4-(oxetan-3-yloxy)phenyl]-2-methylpiperazine-1-carboxylic acid.
What is the SMILES notation for 4-[3-methoxy-4-(oxetan-3-yloxy)phenyl]-2-methylpiperazine-1-carboxylic acid?
The canonical SMILES for 4-[3-methoxy-4-(oxetan-3-yloxy)phenyl]-2-methylpiperazine-1-carboxylic acid is COc1cc(N2CCN(C(=O)O)C(C)C2)ccc1OC1COC1.
What is the InChIKey of 4-[3-methoxy-4-(oxetan-3-yloxy)phenyl]-2-methylpiperazine-1-carboxylic acid?
The InChIKey is BRAHCZFAWRMQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5/c1-11-8-17(5-6-18(11)16(19)20)12-3-4-14(15(7-12)21-2)23-13-9-22-10-13/h3-4,7,11,13H,5-6,8-10H2,1-2H3,(H,19,20).
What are the key properties of 4-[3-methoxy-4-(oxetan-3-yloxy)phenyl]-2-methylpiperazine-1-carboxylic acid?
4-[3-methoxy-4-(oxetan-3-yloxy)phenyl]-2-methylpiperazine-1-carboxylic acid has a molecular weight of 322.36 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methoxy-4-(oxetan-3-yloxy)phenyl]-2-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 69098618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).