tert-butyl 3-[[(3-amino-2,2-dimethyl-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-benzylpiperazine-1-carboxylate

C27H44N4O5 — CID 59325149

IUPACtert-butyl 3-[[(3-amino-2,2-dimethyl-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-benzylpiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccccc2)C(CN(CC(C)(C)C(N)=O)C(=O)OC(C)(C)C)C1
InChIInChI=1S/C27H44N4O5/c1-25(2,3)35-23(33)30-15-14-29(16-20-12-10-9-11-13-20)21(17-30)18-31(19-27(7,8)22(28)32)24(34)36-26(4,5)6/h9-13,21H,14-19H2,1-8H3,(H2,28,32)
InChIKeyFEDYGCIPJFQBBW-UHFFFAOYSA-N
MW504.67 g/mol
LogP3.86
Rot. Bonds7

About tert-butyl 3-[[(3-amino-2,2-dimethyl-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-benzylpiperazine-1-carboxylate

tert-butyl 3-[[(3-amino-2,2-dimethyl-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-benzylpiperazine-1-carboxylate (PubChem CID 59325149) has the molecular formula C27H44N4O5 and a molecular weight of 504.67 g/mol. Its IUPAC name is tert-butyl 3-[[(3-amino-2,2-dimethyl-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-benzylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[(3-amino-2,2-dimethyl-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-benzylpiperazine-1-carboxylate
PubChem CID59325149
Molecular FormulaC27H44N4O5
Molecular Weight504.67 g/mol
Exact Mass504.33
IUPAC Nametert-butyl 3-[[(3-amino-2,2-dimethyl-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-benzylpiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccccc2)C(CN(CC(C)(C)C(N)=O)C(=O)OC(C)(C)C)C1
InChIInChI=1S/C27H44N4O5/c1-25(2,3)35-23(33)30-15-14-29(16-20-12-10-9-11-13-20)21(17-30)18-31(19-27(7,8)22(28)32)24(34)36-26(4,5)6/h9-13,21H,14-19H2,1-8H3,(H2,28,32)
InChIKeyFEDYGCIPJFQBBW-UHFFFAOYSA-N
XLogP3.86
TPSA105.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.67
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-[[(3-amino-2,2-dimethyl-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-benzylpiperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-benzyl-3-(3-hydroxypropyl)piperazine-1-carboxylate
CID 23247137
2-[[(2R)-2-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
CID 45073111
4-[[2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
CID 75088591
tert-butyl 4-benzyl-3-cyanopiperazine-1-carboxylate
CID 53413955
tert-butyl (3R)-4-benzyl-3-methyl-1,4-diazepane-1-carboxylate
CID 70304372
tert-butyl 8-benzyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate
CID 118992843
tert-butyl N-[[(2S)-1-benzylpyrrolidin-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 22856184
tert-butyl 7-benzyl-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 137480477
tert-butyl (3R)-3-(benzamidomethyl)-4-benzylpiperazine-1-carboxylate;tert-butyl (3R)-3-(benzamidomethyl)piperazine-1-carboxylate;uranium
CID 161247983
2-[[2-butyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
CID 75088575
3-[[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
CID 45072537
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(3-amino-2,2-dimethyl-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-benzylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[(3-amino-2,2-dimethyl-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-benzylpiperazine-1-carboxylate (CID 59325149) is tert-butyl 3-[[(3-amino-2,2-dimethyl-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-benzylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[(3-amino-2,2-dimethyl-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-benzylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[(3-amino-2,2-dimethyl-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-benzylpiperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)C(CN(CC(C)(C)C(N)=O)C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[[(3-amino-2,2-dimethyl-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-benzylpiperazine-1-carboxylate?
The InChIKey is FEDYGCIPJFQBBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44N4O5/c1-25(2,3)35-23(33)30-15-14-29(16-20-12-10-9-11-13-20)21(17-30)18-31(19-27(7,8)22(28)32)24(34)36-26(4,5)6/h9-13,21H,14-19H2,1-8H3,(H2,28,32).
What are the key properties of tert-butyl 3-[[(3-amino-2,2-dimethyl-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-benzylpiperazine-1-carboxylate?
tert-butyl 3-[[(3-amino-2,2-dimethyl-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-benzylpiperazine-1-carboxylate has a molecular weight of 504.67 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(3-amino-2,2-dimethyl-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-benzylpiperazine-1-carboxylate is sourced from PubChem (CID 59325149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).