ethyl 3-[(4-methoxycarbonylphenyl)methylamino]piperidine-1-carboxylate

C17H24N2O4 — CID 142212446

IUPACethyl 3-[(4-methoxycarbonylphenyl)methylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCCC(NCc2ccc(C(=O)OC)cc2)C1
InChIInChI=1S/C17H24N2O4/c1-3-23-17(21)19-10-4-5-15(12-19)18-11-13-6-8-14(9-7-13)16(20)22-2/h6-9,15,18H,3-5,10-12H2,1-2H3
InChIKeyCBZZLZKRXQMWEG-UHFFFAOYSA-N
MW320.39 g/mol
LogP2.18
Rot. Bonds5

About ethyl 3-[(4-methoxycarbonylphenyl)methylamino]piperidine-1-carboxylate

ethyl 3-[(4-methoxycarbonylphenyl)methylamino]piperidine-1-carboxylate (PubChem CID 142212446) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is ethyl 3-[(4-methoxycarbonylphenyl)methylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(4-methoxycarbonylphenyl)methylamino]piperidine-1-carboxylate
PubChem CID142212446
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Nameethyl 3-[(4-methoxycarbonylphenyl)methylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCCC(NCc2ccc(C(=O)OC)cc2)C1
InChIInChI=1S/C17H24N2O4/c1-3-23-17(21)19-10-4-5-15(12-19)18-11-13-6-8-14(9-7-13)16(20)22-2/h6-9,15,18H,3-5,10-12H2,1-2H3
InChIKeyCBZZLZKRXQMWEG-UHFFFAOYSA-N
XLogP2.18
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-methoxycarbonylphenyl)methylamino]piperidine-1-carboxylate?
The IUPAC name of ethyl 3-[(4-methoxycarbonylphenyl)methylamino]piperidine-1-carboxylate (CID 142212446) is ethyl 3-[(4-methoxycarbonylphenyl)methylamino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 3-[(4-methoxycarbonylphenyl)methylamino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 3-[(4-methoxycarbonylphenyl)methylamino]piperidine-1-carboxylate is CCOC(=O)N1CCCC(NCc2ccc(C(=O)OC)cc2)C1.
What is the InChIKey of ethyl 3-[(4-methoxycarbonylphenyl)methylamino]piperidine-1-carboxylate?
The InChIKey is CBZZLZKRXQMWEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-3-23-17(21)19-10-4-5-15(12-19)18-11-13-6-8-14(9-7-13)16(20)22-2/h6-9,15,18H,3-5,10-12H2,1-2H3.
What are the key properties of ethyl 3-[(4-methoxycarbonylphenyl)methylamino]piperidine-1-carboxylate?
ethyl 3-[(4-methoxycarbonylphenyl)methylamino]piperidine-1-carboxylate has a molecular weight of 320.39 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-methoxycarbonylphenyl)methylamino]piperidine-1-carboxylate is sourced from PubChem (CID 142212446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).