1-O-tert-butyl 4-O-ethyl (3R,4R)-3-[[(1R)-1-phenylethyl]amino]piperidine-1,4-dicarboxylate

C21H32N2O4 — CID 53362444

IUPAC1-O-tert-butyl 4-O-ethyl (3R,4R)-3-[[(1R)-1-phenylethyl]amino]piperidine-1,4-dicarboxylate
SMILESCCOC(=O)[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1N[C@H](C)c1ccccc1
InChIInChI=1S/C21H32N2O4/c1-6-26-19(24)17-12-13-23(20(25)27-21(3,4)5)14-18(17)22-15(2)16-10-8-7-9-11-16/h7-11,15,17-18,22H,6,12-14H2,1-5H3/t15-,17-,18+/m1/s1
InChIKeyMEQUVEFMYQSDPZ-NXHRZFHOSA-N
MW376.50 g/mol
LogP3.53
Rot. Bonds5

About 1-O-tert-butyl 4-O-ethyl (3R,4R)-3-[[(1R)-1-phenylethyl]amino]piperidine-1,4-dicarboxylate

1-O-tert-butyl 4-O-ethyl (3R,4R)-3-[[(1R)-1-phenylethyl]amino]piperidine-1,4-dicarboxylate (PubChem CID 53362444) has the molecular formula C21H32N2O4 and a molecular weight of 376.50 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-ethyl (3R,4R)-3-[[(1R)-1-phenylethyl]amino]piperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-ethyl (3R,4R)-3-[[(1R)-1-phenylethyl]amino]piperidine-1,4-dicarboxylate
PubChem CID53362444
Molecular FormulaC21H32N2O4
Molecular Weight376.50 g/mol
Exact Mass376.24
IUPAC Name1-O-tert-butyl 4-O-ethyl (3R,4R)-3-[[(1R)-1-phenylethyl]amino]piperidine-1,4-dicarboxylate
SMILESCCOC(=O)[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1N[C@H](C)c1ccccc1
InChIInChI=1S/C21H32N2O4/c1-6-26-19(24)17-12-13-23(20(25)27-21(3,4)5)14-18(17)22-15(2)16-10-8-7-9-11-16/h7-11,15,17-18,22H,6,12-14H2,1-5H3/t15-,17-,18+/m1/s1
InChIKeyMEQUVEFMYQSDPZ-NXHRZFHOSA-N
XLogP3.53
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-ethyl (3R,4R)-3-[[(1R)-1-phenylethyl]amino]piperidine-1,4-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 4-O-ethyl (3R,4R)-3-[[(1R)-1-phenylethyl]amino]piperidine-1,4-dicarboxylate (CID 53362444) is 1-O-tert-butyl 4-O-ethyl (3R,4R)-3-[[(1R)-1-phenylethyl]amino]piperidine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O-ethyl (3R,4R)-3-[[(1R)-1-phenylethyl]amino]piperidine-1,4-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O-ethyl (3R,4R)-3-[[(1R)-1-phenylethyl]amino]piperidine-1,4-dicarboxylate is CCOC(=O)[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1N[C@H](C)c1ccccc1.
What is the InChIKey of 1-O-tert-butyl 4-O-ethyl (3R,4R)-3-[[(1R)-1-phenylethyl]amino]piperidine-1,4-dicarboxylate?
The InChIKey is MEQUVEFMYQSDPZ-NXHRZFHOSA-N. The full InChI is InChI=1S/C21H32N2O4/c1-6-26-19(24)17-12-13-23(20(25)27-21(3,4)5)14-18(17)22-15(2)16-10-8-7-9-11-16/h7-11,15,17-18,22H,6,12-14H2,1-5H3/t15-,17-,18+/m1/s1.
What are the key properties of 1-O-tert-butyl 4-O-ethyl (3R,4R)-3-[[(1R)-1-phenylethyl]amino]piperidine-1,4-dicarboxylate?
1-O-tert-butyl 4-O-ethyl (3R,4R)-3-[[(1R)-1-phenylethyl]amino]piperidine-1,4-dicarboxylate has a molecular weight of 376.50 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-ethyl (3R,4R)-3-[[(1R)-1-phenylethyl]amino]piperidine-1,4-dicarboxylate is sourced from PubChem (CID 53362444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).