tert-butyl 4-[2-[bis(2-oxo-2-phenylmethoxyethyl)amino]ethyl]piperazine-1-carboxylate

C29H39N3O6 — CID 153393655

IUPACtert-butyl 4-[2-[bis(2-oxo-2-phenylmethoxyethyl)amino]ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCN(CC(=O)OCc2ccccc2)CC(=O)OCc2ccccc2)CC1
InChIInChI=1S/C29H39N3O6/c1-29(2,3)38-28(35)32-18-16-30(17-19-32)14-15-31(20-26(33)36-22-24-10-6-4-7-11-24)21-27(34)37-23-25-12-8-5-9-13-25/h4-13H,14-23H2,1-3H3
InChIKeyJNPRUEBSWCOXOI-UHFFFAOYSA-N
MW525.65 g/mol
LogP3.33
Rot. Bonds11

About tert-butyl 4-[2-[bis(2-oxo-2-phenylmethoxyethyl)amino]ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[bis(2-oxo-2-phenylmethoxyethyl)amino]ethyl]piperazine-1-carboxylate (PubChem CID 153393655) has the molecular formula C29H39N3O6 and a molecular weight of 525.65 g/mol. Its IUPAC name is tert-butyl 4-[2-[bis(2-oxo-2-phenylmethoxyethyl)amino]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[bis(2-oxo-2-phenylmethoxyethyl)amino]ethyl]piperazine-1-carboxylate
PubChem CID153393655
Molecular FormulaC29H39N3O6
Molecular Weight525.65 g/mol
Exact Mass525.28
IUPAC Nametert-butyl 4-[2-[bis(2-oxo-2-phenylmethoxyethyl)amino]ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCN(CC(=O)OCc2ccccc2)CC(=O)OCc2ccccc2)CC1
InChIInChI=1S/C29H39N3O6/c1-29(2,3)38-28(35)32-18-16-30(17-19-32)14-15-31(20-26(33)36-22-24-10-6-4-7-11-24)21-27(34)37-23-25-12-8-5-9-13-25/h4-13H,14-23H2,1-3H3
InChIKeyJNPRUEBSWCOXOI-UHFFFAOYSA-N
XLogP3.33
TPSA88.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.65
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

benzyl 4-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]-1,4,7-triazonane-1-carboxylate
CID 122461734
2-[2-[4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]ethyl-(2-oxo-2-phenylmethoxyethyl)amino]acetic acid
CID 59622837
tritert-butyl 11-(2-oxo-2-phenylmethoxyethyl)-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate
CID 25179082
benzyl 4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl]piperazine-1-carboxylate
CID 166066109
tert-butyl 4-(3,3-dimethyl-5-oxo-5-phenylmethoxypentyl)piperazine-1-carboxylate;phenyl carbamate
CID 166459198
benzyl 2-formamidoacetate;ditert-butyl piperazine-1,4-dicarboxylate
CID 142005002
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
benzyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]piperazine-1-carboxylate
CID 155677833
2-[carboxymethyl-[2-[carboxymethyl-(2-oxo-2-phenylmethoxyethyl)amino]ethyl]amino]acetic acid
CID 22072677
tert-butyl 4-[(4-hydroxy-1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylate
CID 172592582
tert-butyl (1S,5R)-6-[(4-phenylmethoxycarbonylpiperazin-1-yl)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 175984588
benzyl 4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]piperazine-1-carboxylate
CID 67447624

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[bis(2-oxo-2-phenylmethoxyethyl)amino]ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[bis(2-oxo-2-phenylmethoxyethyl)amino]ethyl]piperazine-1-carboxylate (CID 153393655) is tert-butyl 4-[2-[bis(2-oxo-2-phenylmethoxyethyl)amino]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[bis(2-oxo-2-phenylmethoxyethyl)amino]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[bis(2-oxo-2-phenylmethoxyethyl)amino]ethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCN(CC(=O)OCc2ccccc2)CC(=O)OCc2ccccc2)CC1.
What is the InChIKey of tert-butyl 4-[2-[bis(2-oxo-2-phenylmethoxyethyl)amino]ethyl]piperazine-1-carboxylate?
The InChIKey is JNPRUEBSWCOXOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O6/c1-29(2,3)38-28(35)32-18-16-30(17-19-32)14-15-31(20-26(33)36-22-24-10-6-4-7-11-24)21-27(34)37-23-25-12-8-5-9-13-25/h4-13H,14-23H2,1-3H3.
What are the key properties of tert-butyl 4-[2-[bis(2-oxo-2-phenylmethoxyethyl)amino]ethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[bis(2-oxo-2-phenylmethoxyethyl)amino]ethyl]piperazine-1-carboxylate has a molecular weight of 525.65 g/mol, XLogP of 3.33, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[bis(2-oxo-2-phenylmethoxyethyl)amino]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 153393655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).