ethyl 4-[2-[[(2R,3R,4R)-2,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]acetyl]piperazine-1-carboxylate

C21H38N4O5 — CID 124726014

IUPACethyl 4-[2-[[(2R,3R,4R)-2,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CN[C@@H]2[C@H](C)CCN(C(=O)OC(C)(C)C)[C@@H]2C)CC1
InChIInChI=1S/C21H38N4O5/c1-7-29-19(27)24-12-10-23(11-13-24)17(26)14-22-18-15(2)8-9-25(16(18)3)20(28)30-21(4,5)6/h15-16,18,22H,7-14H2,1-6H3/t15-,16-,18-/m1/s1
InChIKeyBPGQECNLLJJHQE-JFIYKMOQSA-N
MW426.56 g/mol
LogP1.91
Rot. Bonds4

About ethyl 4-[2-[[(2R,3R,4R)-2,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]acetyl]piperazine-1-carboxylate

ethyl 4-[2-[[(2R,3R,4R)-2,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]acetyl]piperazine-1-carboxylate (PubChem CID 124726014) has the molecular formula C21H38N4O5 and a molecular weight of 426.56 g/mol. Its IUPAC name is ethyl 4-[2-[[(2R,3R,4R)-2,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[[(2R,3R,4R)-2,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]acetyl]piperazine-1-carboxylate
PubChem CID124726014
Molecular FormulaC21H38N4O5
Molecular Weight426.56 g/mol
Exact Mass426.28
IUPAC Nameethyl 4-[2-[[(2R,3R,4R)-2,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CN[C@@H]2[C@H](C)CCN(C(=O)OC(C)(C)C)[C@@H]2C)CC1
InChIInChI=1S/C21H38N4O5/c1-7-29-19(27)24-12-10-23(11-13-24)17(26)14-22-18-15(2)8-9-25(16(18)3)20(28)30-21(4,5)6/h15-16,18,22H,7-14H2,1-6H3/t15-,16-,18-/m1/s1
InChIKeyBPGQECNLLJJHQE-JFIYKMOQSA-N
XLogP1.91
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[2-[[(2R,3R,4R)-2,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]acetyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-[2-[[(2R,6R)-2,6-dimethylcyclohexyl]amino]acetyl]piperazine-1-carboxylate
CID 97258451
tert-butyl (2S,3R,4R)-3-amino-2,4-dimethylpiperidine-1-carboxylate
CID 100654289
tert-butyl 2-(3-ethoxy-3-oxopropyl)-3-methylpyrrolidine-1-carboxylate
CID 86617953
tert-butyl 4-[2-[(5-methylthiolan-3-yl)amino]acetyl]piperazine-1-carboxylate
CID 107244189
ethyl 4-[2-(cyclopropylmethylamino)acetyl]piperazine-1-carboxylate
CID 54916262
tert-butyl 4-(3-ethoxy-2-methyl-3-oxopropyl)piperazine-1-carboxylate
CID 68759858
diethyl 2-[2-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxoethyl]propanedioate
CID 155382155
ethyl 4-[2-(methylamino)acetyl]piperazine-1-carboxylate
CID 54773405
1-O-tert-butyl 2-O-ethyl (2R)-azetidine-1,2-dicarboxylate
CID 86335614
tert-butyl (2R,3S)-2-ethyl-3-methylpyrrolidine-1-carboxylate
CID 170139098
tert-butyl 4-[2-(piperidin-3-ylamino)acetyl]piperazine-1-carboxylate
CID 107244203
ethyl 4-[N'-methyl-N-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111163945

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[[(2R,3R,4R)-2,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[[(2R,3R,4R)-2,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]acetyl]piperazine-1-carboxylate (CID 124726014) is ethyl 4-[2-[[(2R,3R,4R)-2,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[[(2R,3R,4R)-2,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[[(2R,3R,4R)-2,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CN[C@@H]2[C@H](C)CCN(C(=O)OC(C)(C)C)[C@@H]2C)CC1.
What is the InChIKey of ethyl 4-[2-[[(2R,3R,4R)-2,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]acetyl]piperazine-1-carboxylate?
The InChIKey is BPGQECNLLJJHQE-JFIYKMOQSA-N. The full InChI is InChI=1S/C21H38N4O5/c1-7-29-19(27)24-12-10-23(11-13-24)17(26)14-22-18-15(2)8-9-25(16(18)3)20(28)30-21(4,5)6/h15-16,18,22H,7-14H2,1-6H3/t15-,16-,18-/m1/s1.
What are the key properties of ethyl 4-[2-[[(2R,3R,4R)-2,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]acetyl]piperazine-1-carboxylate?
ethyl 4-[2-[[(2R,3R,4R)-2,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]acetyl]piperazine-1-carboxylate has a molecular weight of 426.56 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[[(2R,3R,4R)-2,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 124726014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).