methyl 1-[2-[(4-tert-butylphenyl)methyl-methylamino]acetyl]piperidine-4-carboxylate

C21H32N2O3 — CID 9119311

IUPACmethyl 1-[2-[(4-tert-butylphenyl)methyl-methylamino]acetyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)CN(C)Cc2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C21H32N2O3/c1-21(2,3)18-8-6-16(7-9-18)14-22(4)15-19(24)23-12-10-17(11-13-23)20(25)26-5/h6-9,17H,10-15H2,1-5H3
InChIKeyQVIVLWZKBNHFJE-UHFFFAOYSA-N
MW360.50 g/mol
LogP2.83
Rot. Bonds5

About methyl 1-[2-[(4-tert-butylphenyl)methyl-methylamino]acetyl]piperidine-4-carboxylate

methyl 1-[2-[(4-tert-butylphenyl)methyl-methylamino]acetyl]piperidine-4-carboxylate (PubChem CID 9119311) has the molecular formula C21H32N2O3 and a molecular weight of 360.50 g/mol. Its IUPAC name is methyl 1-[2-[(4-tert-butylphenyl)methyl-methylamino]acetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[(4-tert-butylphenyl)methyl-methylamino]acetyl]piperidine-4-carboxylate
PubChem CID9119311
Molecular FormulaC21H32N2O3
Molecular Weight360.50 g/mol
Exact Mass360.24
IUPAC Namemethyl 1-[2-[(4-tert-butylphenyl)methyl-methylamino]acetyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)CN(C)Cc2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C21H32N2O3/c1-21(2,3)18-8-6-16(7-9-18)14-22(4)15-19(24)23-12-10-17(11-13-23)20(25)26-5/h6-9,17H,10-15H2,1-5H3
InChIKeyQVIVLWZKBNHFJE-UHFFFAOYSA-N
XLogP2.83
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[(4-tert-butylphenyl)methyl-methylamino]acetyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-[(4-tert-butylphenyl)methyl-methylamino]acetyl]piperidine-4-carboxylate (CID 9119311) is methyl 1-[2-[(4-tert-butylphenyl)methyl-methylamino]acetyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-[(4-tert-butylphenyl)methyl-methylamino]acetyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-[(4-tert-butylphenyl)methyl-methylamino]acetyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)CN(C)Cc2ccc(C(C)(C)C)cc2)CC1.
What is the InChIKey of methyl 1-[2-[(4-tert-butylphenyl)methyl-methylamino]acetyl]piperidine-4-carboxylate?
The InChIKey is QVIVLWZKBNHFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O3/c1-21(2,3)18-8-6-16(7-9-18)14-22(4)15-19(24)23-12-10-17(11-13-23)20(25)26-5/h6-9,17H,10-15H2,1-5H3.
What are the key properties of methyl 1-[2-[(4-tert-butylphenyl)methyl-methylamino]acetyl]piperidine-4-carboxylate?
methyl 1-[2-[(4-tert-butylphenyl)methyl-methylamino]acetyl]piperidine-4-carboxylate has a molecular weight of 360.50 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[(4-tert-butylphenyl)methyl-methylamino]acetyl]piperidine-4-carboxylate is sourced from PubChem (CID 9119311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).