tert-butyl 2-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]-2-oxoacetate

C19H27N3O5 — CID 113097949

IUPACtert-butyl 2-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]-2-oxoacetate
SMILESCOc1ccc(N2CCN(C(=O)CNC(=O)C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C19H27N3O5/c1-19(2,3)27-18(25)17(24)20-13-16(23)22-11-9-21(10-12-22)14-5-7-15(26-4)8-6-14/h5-8H,9-13H2,1-4H3,(H,20,24)
InChIKeyGOBBTOIXPYXOFN-UHFFFAOYSA-N
MW377.44 g/mol
LogP0.80
Rot. Bonds4

About tert-butyl 2-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]-2-oxoacetate

tert-butyl 2-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]-2-oxoacetate (PubChem CID 113097949) has the molecular formula C19H27N3O5 and a molecular weight of 377.44 g/mol. Its IUPAC name is tert-butyl 2-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]-2-oxoacetate.

Molecular Properties

Compound Nametert-butyl 2-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]-2-oxoacetate
PubChem CID113097949
Molecular FormulaC19H27N3O5
Molecular Weight377.44 g/mol
Exact Mass377.20
IUPAC Nametert-butyl 2-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]-2-oxoacetate
SMILESCOc1ccc(N2CCN(C(=O)CNC(=O)C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C19H27N3O5/c1-19(2,3)27-18(25)17(24)20-13-16(23)22-11-9-21(10-12-22)14-5-7-15(26-4)8-6-14/h5-8H,9-13H2,1-4H3,(H,20,24)
InChIKeyGOBBTOIXPYXOFN-UHFFFAOYSA-N
XLogP0.80
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

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CID 68865
Arylaminoethyl carbamate, 16
CID 23648377
Ucm 765
CID 24749950
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CID 831828
N-{4-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-butyl}-2,2-dimethyl-propionamide
CID 9863108
tert-butyl N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]carbamate
CID 57420188
tert-butyl N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]carbamate
CID 58765508
2-(4-Cyanomethyl-piperazin-1-yl)-N-(4-methoxy-phenyl)-acetamide
CID 586701
N-(5-Acetylamino-2-methoxy-benzyl)-2-morpholin-4-yl-acetamide
CID 831396
N-(2-Methoxyphenyl)-2-morpholinoacetamide
CID 684240
N-(4-Methoxyphenyl)-2-(4-phenyl-1-piperazinyl)acetamide
CID 975074
2-(2-(4-(4-Methoxyphenyl)piperazin-1-yl)-2-oxoethoxy)acetic acid
CID 762521

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]-2-oxoacetate?
The IUPAC name of tert-butyl 2-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]-2-oxoacetate (CID 113097949) is tert-butyl 2-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]-2-oxoacetate.
What is the SMILES notation for tert-butyl 2-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]-2-oxoacetate?
The canonical SMILES for tert-butyl 2-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]-2-oxoacetate is COc1ccc(N2CCN(C(=O)CNC(=O)C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 2-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]-2-oxoacetate?
The InChIKey is GOBBTOIXPYXOFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O5/c1-19(2,3)27-18(25)17(24)20-13-16(23)22-11-9-21(10-12-22)14-5-7-15(26-4)8-6-14/h5-8H,9-13H2,1-4H3,(H,20,24).
What are the key properties of tert-butyl 2-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]-2-oxoacetate?
tert-butyl 2-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]-2-oxoacetate has a molecular weight of 377.44 g/mol, XLogP of 0.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]-2-oxoacetate is sourced from PubChem (CID 113097949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).