tert-butyl 4-(2-ethoxy-2-oxoethyl)piperazine-1-carboxylate;ethyl 2-piperazin-1-ylacetate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid

C32H60N6O10 — CID 159476106

IUPACtert-butyl 4-(2-ethoxy-2-oxoethyl)piperazine-1-carboxylate;ethyl 2-piperazin-1-ylacetate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid
SMILESCC(C)(C)OC(=O)N1CCN(CC(=O)O)CC1.CCOC(=O)CN1CCN(C(=O)OC(C)(C)C)CC1.CCOC(=O)CN1CCNCC1
InChIInChI=1S/C13H24N2O4.C11H20N2O4.C8H16N2O2/c1-5-18-11(16)10-14-6-8-15(9-7-14)12(17)19-13(2,3)4;1-11(2,3)17-10(16)13-6-4-12(5-7-13)8-9(14)15;1-2-12-8(11)7-10-5-3-9-4-6-10/h5-10H2,1-4H3;4-8H2,1-3H3,(H,14,15);9H,2-7H2,1H3
InChIKeyLWKBNAPDBMBOQM-UHFFFAOYSA-N
MW688.86 g/mol
LogP1.18
Rot. Bonds8

About tert-butyl 4-(2-ethoxy-2-oxoethyl)piperazine-1-carboxylate;ethyl 2-piperazin-1-ylacetate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid

tert-butyl 4-(2-ethoxy-2-oxoethyl)piperazine-1-carboxylate;ethyl 2-piperazin-1-ylacetate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid (PubChem CID 159476106) has the molecular formula C32H60N6O10 and a molecular weight of 688.86 g/mol. Its IUPAC name is tert-butyl 4-(2-ethoxy-2-oxoethyl)piperazine-1-carboxylate;ethyl 2-piperazin-1-ylacetate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Nametert-butyl 4-(2-ethoxy-2-oxoethyl)piperazine-1-carboxylate;ethyl 2-piperazin-1-ylacetate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid
PubChem CID159476106
Molecular FormulaC32H60N6O10
Molecular Weight688.86 g/mol
Exact Mass688.44
IUPAC Nametert-butyl 4-(2-ethoxy-2-oxoethyl)piperazine-1-carboxylate;ethyl 2-piperazin-1-ylacetate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid
SMILESCC(C)(C)OC(=O)N1CCN(CC(=O)O)CC1.CCOC(=O)CN1CCN(C(=O)OC(C)(C)C)CC1.CCOC(=O)CN1CCNCC1
InChIInChI=1S/C13H24N2O4.C11H20N2O4.C8H16N2O2/c1-5-18-11(16)10-14-6-8-15(9-7-14)12(17)19-13(2,3)4;1-11(2,3)17-10(16)13-6-4-12(5-7-13)8-9(14)15;1-2-12-8(11)7-10-5-3-9-4-6-10/h5-10H2,1-4H3;4-8H2,1-3H3,(H,14,15);9H,2-7H2,1H3
InChIKeyLWKBNAPDBMBOQM-UHFFFAOYSA-N
XLogP1.18
TPSA170.73 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.86
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-methyl-N-(2-morpholin-4-ylethyl)carbamate;tert-butyl N-(2-morpholin-4-ylethyl)carbamate;N-methyl-2-morpholin-4-ylethanamine;2-morpholin-4-ylethanamine;2,2,2-trifluoroacetic acid
CID 157136200
tert-butyl N-methyl-N-(2-morpholin-4-ylethyl)carbamate;N-methyl-2-morpholin-4-ylethanamine;2,2,2-trifluoroacetic acid
CID 160459123
Tert-butyl 4-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]piperazine-1-carboxylate;2,6-dimethylmorpholine;1-(2,6-dimethylmorpholin-4-yl)-2-piperazin-1-ylethanone;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid
CID 157108507
Tert-butyl 2-(methoxymethyl)-6-methylpiperazine-1-carboxylate;tert-butyl 3-(methoxymethyl)piperazine-1-carboxylate;tert-butyl 3-methylpiperazine-1-carboxylate
CID 158005141
Tert-butyl 3-methyl-4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carboxylate;2-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid;2-(2-methylpiperazin-1-yl)-1-morpholin-4-ylethanone;morpholine
CID 158201420
Tert-butyl 4-(2-ethoxy-2-oxoethyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;ethyl 2-bromoacetate;ethyl 2-piperazin-1-ylacetate
CID 158216242
tert-butyl (3S)-4-(2-ethoxy-2-oxoethyl)-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;2-[(2S)-2-methylpiperazin-1-yl]ethanol
CID 158435861
tert-butyl (3R)-4-(2-ethoxy-2-oxoethyl)-3-methylpiperazine-1-carboxylate;tert-butyl (3R)-3-methylpiperazine-1-carboxylate;2-[(2R)-2-methylpiperazin-1-yl]ethanol
CID 158435862
acetyl acetate;tert-butyl (2R)-2-(acetamidomethyl)morpholine-4-carboxylate;tert-butyl (2R)-2-(aminomethyl)morpholine-4-carboxylate;N-[[(2S)-morpholin-2-yl]methyl]acetamide
CID 158712649
Tert-butyl 3-methyl-4-(2-morpholin-4-yl-2-oxoethyl)piperazine-1-carboxylate;methane;2-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid;2-(2-methylpiperazin-1-yl)-1-morpholin-4-ylethanone;morpholine
CID 159578613
Tert-butyl 4-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate;methyl 2-piperazin-1-ylacetate;hydrochloride
CID 159647083
1-amino-5-morpholin-4-ylpentan-2-one;tert-butyl N-(5-morpholin-4-yl-2-oxopentyl)carbamate;methane;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;2-morpholin-4-ylethanamine;hydrochloride
CID 159911179

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-ethoxy-2-oxoethyl)piperazine-1-carboxylate;ethyl 2-piperazin-1-ylacetate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid?
The IUPAC name of tert-butyl 4-(2-ethoxy-2-oxoethyl)piperazine-1-carboxylate;ethyl 2-piperazin-1-ylacetate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid (CID 159476106) is tert-butyl 4-(2-ethoxy-2-oxoethyl)piperazine-1-carboxylate;ethyl 2-piperazin-1-ylacetate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for tert-butyl 4-(2-ethoxy-2-oxoethyl)piperazine-1-carboxylate;ethyl 2-piperazin-1-ylacetate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid?
The canonical SMILES for tert-butyl 4-(2-ethoxy-2-oxoethyl)piperazine-1-carboxylate;ethyl 2-piperazin-1-ylacetate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid is CC(C)(C)OC(=O)N1CCN(CC(=O)O)CC1.CCOC(=O)CN1CCN(C(=O)OC(C)(C)C)CC1.CCOC(=O)CN1CCNCC1.
What is the InChIKey of tert-butyl 4-(2-ethoxy-2-oxoethyl)piperazine-1-carboxylate;ethyl 2-piperazin-1-ylacetate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid?
The InChIKey is LWKBNAPDBMBOQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O4.C11H20N2O4.C8H16N2O2/c1-5-18-11(16)10-14-6-8-15(9-7-14)12(17)19-13(2,3)4;1-11(2,3)17-10(16)13-6-4-12(5-7-13)8-9(14)15;1-2-12-8(11)7-10-5-3-9-4-6-10/h5-10H2,1-4H3;4-8H2,1-3H3,(H,14,15);9H,2-7H2,1H3.
What are the key properties of tert-butyl 4-(2-ethoxy-2-oxoethyl)piperazine-1-carboxylate;ethyl 2-piperazin-1-ylacetate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid?
tert-butyl 4-(2-ethoxy-2-oxoethyl)piperazine-1-carboxylate;ethyl 2-piperazin-1-ylacetate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid has a molecular weight of 688.86 g/mol, XLogP of 1.18, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-ethoxy-2-oxoethyl)piperazine-1-carboxylate;ethyl 2-piperazin-1-ylacetate;2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 159476106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).