(3S)-4-[4-(2-methoxyethoxy)phenyl]-3-methylpiperazine-1-carboxylic acid

C15H22N2O4 — CID 166759000

IUPAC(3S)-4-[4-(2-methoxyethoxy)phenyl]-3-methylpiperazine-1-carboxylic acid
SMILESCOCCOc1ccc(N2CCN(C(=O)O)C[C@@H]2C)cc1
InChIInChI=1S/C15H22N2O4/c1-12-11-16(15(18)19)7-8-17(12)13-3-5-14(6-4-13)21-10-9-20-2/h3-6,12H,7-11H2,1-2H3,(H,18,19)/t12-/m0/s1
InChIKeyNSJLLTKTQHWOAQ-LBPRGKRZSA-N
MW294.35 g/mol
LogP1.90
Rot. Bonds5

About (3S)-4-[4-(2-methoxyethoxy)phenyl]-3-methylpiperazine-1-carboxylic acid

(3S)-4-[4-(2-methoxyethoxy)phenyl]-3-methylpiperazine-1-carboxylic acid (PubChem CID 166759000) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is (3S)-4-[4-(2-methoxyethoxy)phenyl]-3-methylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-[4-(2-methoxyethoxy)phenyl]-3-methylpiperazine-1-carboxylic acid
PubChem CID166759000
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name(3S)-4-[4-(2-methoxyethoxy)phenyl]-3-methylpiperazine-1-carboxylic acid
SMILESCOCCOc1ccc(N2CCN(C(=O)O)C[C@@H]2C)cc1
InChIInChI=1S/C15H22N2O4/c1-12-11-16(15(18)19)7-8-17(12)13-3-5-14(6-4-13)21-10-9-20-2/h3-6,12H,7-11H2,1-2H3,(H,18,19)/t12-/m0/s1
InChIKeyNSJLLTKTQHWOAQ-LBPRGKRZSA-N
XLogP1.90
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[4-(2-methoxyethoxy)phenyl]-3-methylpiperazine-1-carboxylic acid?
The IUPAC name of (3S)-4-[4-(2-methoxyethoxy)phenyl]-3-methylpiperazine-1-carboxylic acid (CID 166759000) is (3S)-4-[4-(2-methoxyethoxy)phenyl]-3-methylpiperazine-1-carboxylic acid.
What is the SMILES notation for (3S)-4-[4-(2-methoxyethoxy)phenyl]-3-methylpiperazine-1-carboxylic acid?
The canonical SMILES for (3S)-4-[4-(2-methoxyethoxy)phenyl]-3-methylpiperazine-1-carboxylic acid is COCCOc1ccc(N2CCN(C(=O)O)C[C@@H]2C)cc1.
What is the InChIKey of (3S)-4-[4-(2-methoxyethoxy)phenyl]-3-methylpiperazine-1-carboxylic acid?
The InChIKey is NSJLLTKTQHWOAQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-12-11-16(15(18)19)7-8-17(12)13-3-5-14(6-4-13)21-10-9-20-2/h3-6,12H,7-11H2,1-2H3,(H,18,19)/t12-/m0/s1.
What are the key properties of (3S)-4-[4-(2-methoxyethoxy)phenyl]-3-methylpiperazine-1-carboxylic acid?
(3S)-4-[4-(2-methoxyethoxy)phenyl]-3-methylpiperazine-1-carboxylic acid has a molecular weight of 294.35 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[4-(2-methoxyethoxy)phenyl]-3-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 166759000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).