tert-butyl 4-[(4-methoxycarbonylphenyl)-methylcarbamoyl]piperazine-1-carboxylate;ethane

C21H33N3O5 — CID 144914031

IUPACtert-butyl 4-[(4-methoxycarbonylphenyl)-methylcarbamoyl]piperazine-1-carboxylate;ethane
SMILESCC.COC(=O)c1ccc(N(C)C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C19H27N3O5.C2H6/c1-19(2,3)27-18(25)22-12-10-21(11-13-22)17(24)20(4)15-8-6-14(7-9-15)16(23)26-5;1-2/h6-9H,10-13H2,1-5H3;1-2H3
InChIKeyHVJHFYAQHDVAIM-UHFFFAOYSA-N
MW407.51 g/mol
LogP3.61
Rot. Bonds2

About tert-butyl 4-[(4-methoxycarbonylphenyl)-methylcarbamoyl]piperazine-1-carboxylate;ethane

tert-butyl 4-[(4-methoxycarbonylphenyl)-methylcarbamoyl]piperazine-1-carboxylate;ethane (PubChem CID 144914031) has the molecular formula C21H33N3O5 and a molecular weight of 407.51 g/mol. Its IUPAC name is tert-butyl 4-[(4-methoxycarbonylphenyl)-methylcarbamoyl]piperazine-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 4-[(4-methoxycarbonylphenyl)-methylcarbamoyl]piperazine-1-carboxylate;ethane
PubChem CID144914031
Molecular FormulaC21H33N3O5
Molecular Weight407.51 g/mol
Exact Mass407.24
IUPAC Nametert-butyl 4-[(4-methoxycarbonylphenyl)-methylcarbamoyl]piperazine-1-carboxylate;ethane
SMILESCC.COC(=O)c1ccc(N(C)C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C19H27N3O5.C2H6/c1-19(2,3)27-18(25)22-12-10-21(11-13-22)17(24)20(4)15-8-6-14(7-9-15)16(23)26-5;1-2/h6-9H,10-13H2,1-5H3;1-2H3
InChIKeyHVJHFYAQHDVAIM-UHFFFAOYSA-N
XLogP3.61
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[(4-methoxycarbonylphenyl)carbamoyl]piperazine-1-carboxylate
CID 47039906
tert-butyl 4-(4-methoxycarbonyl-2-methylphenyl)piperazine-1-carboxylate
CID 67048475
tert-butyl 4-[4-[acetyl(methyl)amino]phenyl]piperazine-1-carboxylate
CID 59128304
tert-butyl 4-(2-fluoro-5-methoxycarbonylphenyl)piperazine-1-carboxylate
CID 164879195
tert-butyl 3-(4-methoxycarbonylphenyl)azetidine-1-carboxylate
CID 59452083
tert-butyl 4-[(4-methoxycarbonylphenyl)sulfonylamino]piperidine-1-carboxylate
CID 53256088
methyl 3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]indolizine-6-carboxylate
CID 163358421
tert-butyl 4-[(2-fluoro-4-methoxycarbonylphenyl)methyl-(3-fluorophenyl)carbamoyl]piperazine-1-carboxylate
CID 140894958
tert-butyl 4-[(4-fluorophenyl)-[(5-methoxycarbonyl-2-pyridinyl)methyl]carbamoyl]piperazine-1-carboxylate;methyl 6-[[4-fluoro-N-(piperazine-1-carbonyl)anilino]methyl]pyridine-3-carboxylate;hydrochloride
CID 160599018
tert-butyl (3S)-3-(4-methoxycarbonylphenoxy)pyrrolidine-1-carboxylate
CID 58893828
tert-butyl 4-ethyl-4-(4-methoxycarbonylanilino)piperidine-1-carboxylate
CID 139332288
tert-butyl 4-hydroxy-4-[(4-methoxycarbonylphenyl)sulfanylmethyl]piperidine-1-carboxylate
CID 67371337

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-methoxycarbonylphenyl)-methylcarbamoyl]piperazine-1-carboxylate;ethane?
The IUPAC name of tert-butyl 4-[(4-methoxycarbonylphenyl)-methylcarbamoyl]piperazine-1-carboxylate;ethane (CID 144914031) is tert-butyl 4-[(4-methoxycarbonylphenyl)-methylcarbamoyl]piperazine-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 4-[(4-methoxycarbonylphenyl)-methylcarbamoyl]piperazine-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 4-[(4-methoxycarbonylphenyl)-methylcarbamoyl]piperazine-1-carboxylate;ethane is CC.COC(=O)c1ccc(N(C)C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 4-[(4-methoxycarbonylphenyl)-methylcarbamoyl]piperazine-1-carboxylate;ethane?
The InChIKey is HVJHFYAQHDVAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O5.C2H6/c1-19(2,3)27-18(25)22-12-10-21(11-13-22)17(24)20(4)15-8-6-14(7-9-15)16(23)26-5;1-2/h6-9H,10-13H2,1-5H3;1-2H3.
What are the key properties of tert-butyl 4-[(4-methoxycarbonylphenyl)-methylcarbamoyl]piperazine-1-carboxylate;ethane?
tert-butyl 4-[(4-methoxycarbonylphenyl)-methylcarbamoyl]piperazine-1-carboxylate;ethane has a molecular weight of 407.51 g/mol, XLogP of 3.61, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-methoxycarbonylphenyl)-methylcarbamoyl]piperazine-1-carboxylate;ethane is sourced from PubChem (CID 144914031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).