methyl 1-methoxy-4-[2-methylsulfanylethoxy-[2-(2,4,6-trimethylphenyl)acetyl]amino]piperidine-4-carboxylate

C22H34N2O5S — CID 58428101

IUPACmethyl 1-methoxy-4-[2-methylsulfanylethoxy-[2-(2,4,6-trimethylphenyl)acetyl]amino]piperidine-4-carboxylate
SMILESCOC(=O)C1(N(OCCSC)C(=O)Cc2c(C)cc(C)cc2C)CCN(OC)CC1
InChIInChI=1S/C22H34N2O5S/c1-16-13-17(2)19(18(3)14-16)15-20(25)24(29-11-12-30-6)22(21(26)27-4)7-9-23(28-5)10-8-22/h13-14H,7-12,15H2,1-6H3
InChIKeyUUFNAIBZWXJDBM-UHFFFAOYSA-N
MW438.59 g/mol
LogP2.85
Rot. Bonds9

About methyl 1-methoxy-4-[2-methylsulfanylethoxy-[2-(2,4,6-trimethylphenyl)acetyl]amino]piperidine-4-carboxylate

methyl 1-methoxy-4-[2-methylsulfanylethoxy-[2-(2,4,6-trimethylphenyl)acetyl]amino]piperidine-4-carboxylate (PubChem CID 58428101) has the molecular formula C22H34N2O5S and a molecular weight of 438.59 g/mol. Its IUPAC name is methyl 1-methoxy-4-[2-methylsulfanylethoxy-[2-(2,4,6-trimethylphenyl)acetyl]amino]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-methoxy-4-[2-methylsulfanylethoxy-[2-(2,4,6-trimethylphenyl)acetyl]amino]piperidine-4-carboxylate
PubChem CID58428101
Molecular FormulaC22H34N2O5S
Molecular Weight438.59 g/mol
Exact Mass438.22
IUPAC Namemethyl 1-methoxy-4-[2-methylsulfanylethoxy-[2-(2,4,6-trimethylphenyl)acetyl]amino]piperidine-4-carboxylate
SMILESCOC(=O)C1(N(OCCSC)C(=O)Cc2c(C)cc(C)cc2C)CCN(OC)CC1
InChIInChI=1S/C22H34N2O5S/c1-16-13-17(2)19(18(3)14-16)15-20(25)24(29-11-12-30-6)22(21(26)27-4)7-9-23(28-5)10-8-22/h13-14H,7-12,15H2,1-6H3
InChIKeyUUFNAIBZWXJDBM-UHFFFAOYSA-N
XLogP2.85
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.59
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-methoxy-4-[2-methylsulfanylethoxy-[2-(2,4,6-trimethylphenyl)acetyl]amino]piperidine-4-carboxylate?
The IUPAC name of methyl 1-methoxy-4-[2-methylsulfanylethoxy-[2-(2,4,6-trimethylphenyl)acetyl]amino]piperidine-4-carboxylate (CID 58428101) is methyl 1-methoxy-4-[2-methylsulfanylethoxy-[2-(2,4,6-trimethylphenyl)acetyl]amino]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-methoxy-4-[2-methylsulfanylethoxy-[2-(2,4,6-trimethylphenyl)acetyl]amino]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-methoxy-4-[2-methylsulfanylethoxy-[2-(2,4,6-trimethylphenyl)acetyl]amino]piperidine-4-carboxylate is COC(=O)C1(N(OCCSC)C(=O)Cc2c(C)cc(C)cc2C)CCN(OC)CC1.
What is the InChIKey of methyl 1-methoxy-4-[2-methylsulfanylethoxy-[2-(2,4,6-trimethylphenyl)acetyl]amino]piperidine-4-carboxylate?
The InChIKey is UUFNAIBZWXJDBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O5S/c1-16-13-17(2)19(18(3)14-16)15-20(25)24(29-11-12-30-6)22(21(26)27-4)7-9-23(28-5)10-8-22/h13-14H,7-12,15H2,1-6H3.
What are the key properties of methyl 1-methoxy-4-[2-methylsulfanylethoxy-[2-(2,4,6-trimethylphenyl)acetyl]amino]piperidine-4-carboxylate?
methyl 1-methoxy-4-[2-methylsulfanylethoxy-[2-(2,4,6-trimethylphenyl)acetyl]amino]piperidine-4-carboxylate has a molecular weight of 438.59 g/mol, XLogP of 2.85, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methoxy-4-[2-methylsulfanylethoxy-[2-(2,4,6-trimethylphenyl)acetyl]amino]piperidine-4-carboxylate is sourced from PubChem (CID 58428101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).