1-O-tert-butyl 4-O-ethyl 4-[(1S)-1-[[(2R,4R)-2-propan-2-yloxan-4-yl]amino]ethyl]piperidine-1,4-dicarboxylate

C23H42N2O5 — CID 124880702

IUPAC1-O-tert-butyl 4-O-ethyl 4-[(1S)-1-[[(2R,4R)-2-propan-2-yloxan-4-yl]amino]ethyl]piperidine-1,4-dicarboxylate
SMILESCCOC(=O)C1([C@H](C)N[C@@H]2CCO[C@@H](C(C)C)C2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H42N2O5/c1-8-28-20(26)23(10-12-25(13-11-23)21(27)30-22(5,6)7)17(4)24-18-9-14-29-19(15-18)16(2)3/h16-19,24H,8-15H2,1-7H3/t17-,18+,19+/m0/s1
InChIKeyQVKFMUNVGLIGNA-IPMKNSEASA-N
MW426.60 g/mol
LogP3.75
Rot. Bonds6

About 1-O-tert-butyl 4-O-ethyl 4-[(1S)-1-[[(2R,4R)-2-propan-2-yloxan-4-yl]amino]ethyl]piperidine-1,4-dicarboxylate

1-O-tert-butyl 4-O-ethyl 4-[(1S)-1-[[(2R,4R)-2-propan-2-yloxan-4-yl]amino]ethyl]piperidine-1,4-dicarboxylate (PubChem CID 124880702) has the molecular formula C23H42N2O5 and a molecular weight of 426.60 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-ethyl 4-[(1S)-1-[[(2R,4R)-2-propan-2-yloxan-4-yl]amino]ethyl]piperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-ethyl 4-[(1S)-1-[[(2R,4R)-2-propan-2-yloxan-4-yl]amino]ethyl]piperidine-1,4-dicarboxylate
PubChem CID124880702
Molecular FormulaC23H42N2O5
Molecular Weight426.60 g/mol
Exact Mass426.31
IUPAC Name1-O-tert-butyl 4-O-ethyl 4-[(1S)-1-[[(2R,4R)-2-propan-2-yloxan-4-yl]amino]ethyl]piperidine-1,4-dicarboxylate
SMILESCCOC(=O)C1([C@H](C)N[C@@H]2CCO[C@@H](C(C)C)C2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H42N2O5/c1-8-28-20(26)23(10-12-25(13-11-23)21(27)30-22(5,6)7)17(4)24-18-9-14-29-19(15-18)16(2)3/h16-19,24H,8-15H2,1-7H3/t17-,18+,19+/m0/s1
InChIKeyQVKFMUNVGLIGNA-IPMKNSEASA-N
XLogP3.75
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.60
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-O-tert-butyl 4-O-ethyl 4-[(1S)-1-[[(2R,4R)-2-propan-2-yloxan-4-yl]amino]ethyl]piperidine-1,4-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

1-O-tert-butyl 4-O-ethyl 4-propan-2-ylpiperidine-1,4-dicarboxylate
CID 53393416
1-O-tert-butyl 4-O-ethyl 4-methylpiperidine-1,4-dicarboxylate;1,4-dioxane
CID 174806734
1-O-tert-butyl 4-O-ethyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]piperidine-1,4-dicarboxylate
CID 71507823
1-O-tert-butyl 4-O-ethyl 4-acetylpiperidine-1,4-dicarboxylate
CID 82124676
6-O-tert-butyl 4a-O-ethyl (4aR,8aR)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine-4a,6-dicarboxylate
CID 124556089
benzene;tert-butyl 4-[1-(cyclopropylamino)ethyl]-4-(methoxymethyl)piperidine-1-carboxylate;ethane
CID 144903317
4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylate
CID 132989321
1-O-tert-butyl 4-O-ethyl 4-ethenylpiperidine-1,4-dicarboxylate
CID 118176170
tert-butyl 4-[1-(1-methylcyclopropyl)ethylamino]piperidine-1-carboxylate
CID 103729502
tert-butyl 4-[(1S,3R)-3-ethoxycarbonylcyclohexyl]-4-hydroxypiperidine-1-carboxylate
CID 129387396
tert-butyl 4-propan-2-ylpiperidine-1-carboxylate
CID 22899309
1-O-tert-butyl 4-O-ethyl 4-(2,2,2-trifluoroethyl)piperidine-1,4-dicarboxylate
CID 59527747

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-ethyl 4-[(1S)-1-[[(2R,4R)-2-propan-2-yloxan-4-yl]amino]ethyl]piperidine-1,4-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 4-O-ethyl 4-[(1S)-1-[[(2R,4R)-2-propan-2-yloxan-4-yl]amino]ethyl]piperidine-1,4-dicarboxylate (CID 124880702) is 1-O-tert-butyl 4-O-ethyl 4-[(1S)-1-[[(2R,4R)-2-propan-2-yloxan-4-yl]amino]ethyl]piperidine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O-ethyl 4-[(1S)-1-[[(2R,4R)-2-propan-2-yloxan-4-yl]amino]ethyl]piperidine-1,4-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O-ethyl 4-[(1S)-1-[[(2R,4R)-2-propan-2-yloxan-4-yl]amino]ethyl]piperidine-1,4-dicarboxylate is CCOC(=O)C1([C@H](C)N[C@@H]2CCO[C@@H](C(C)C)C2)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 1-O-tert-butyl 4-O-ethyl 4-[(1S)-1-[[(2R,4R)-2-propan-2-yloxan-4-yl]amino]ethyl]piperidine-1,4-dicarboxylate?
The InChIKey is QVKFMUNVGLIGNA-IPMKNSEASA-N. The full InChI is InChI=1S/C23H42N2O5/c1-8-28-20(26)23(10-12-25(13-11-23)21(27)30-22(5,6)7)17(4)24-18-9-14-29-19(15-18)16(2)3/h16-19,24H,8-15H2,1-7H3/t17-,18+,19+/m0/s1.
What are the key properties of 1-O-tert-butyl 4-O-ethyl 4-[(1S)-1-[[(2R,4R)-2-propan-2-yloxan-4-yl]amino]ethyl]piperidine-1,4-dicarboxylate?
1-O-tert-butyl 4-O-ethyl 4-[(1S)-1-[[(2R,4R)-2-propan-2-yloxan-4-yl]amino]ethyl]piperidine-1,4-dicarboxylate has a molecular weight of 426.60 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-ethyl 4-[(1S)-1-[[(2R,4R)-2-propan-2-yloxan-4-yl]amino]ethyl]piperidine-1,4-dicarboxylate is sourced from PubChem (CID 124880702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).