tert-butyl 2-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-oxopiperazin-1-yl]acetate

C18H33N3O5 — CID 54108971

IUPACtert-butyl 2-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-oxopiperazin-1-yl]acetate
SMILESCC(C)(C)OC(=O)CN1CCNC(CCCNC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C18H33N3O5/c1-17(2,3)25-14(22)12-21-11-10-19-13(15(21)23)8-7-9-20-16(24)26-18(4,5)6/h13,19H,7-12H2,1-6H3,(H,20,24)
InChIKeyNFSSKEABYINOKL-UHFFFAOYSA-N
MW371.48 g/mol
LogP1.43
Rot. Bonds6

About tert-butyl 2-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-oxopiperazin-1-yl]acetate

tert-butyl 2-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-oxopiperazin-1-yl]acetate (PubChem CID 54108971) has the molecular formula C18H33N3O5 and a molecular weight of 371.48 g/mol. Its IUPAC name is tert-butyl 2-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-oxopiperazin-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-oxopiperazin-1-yl]acetate
PubChem CID54108971
Molecular FormulaC18H33N3O5
Molecular Weight371.48 g/mol
Exact Mass371.24
IUPAC Nametert-butyl 2-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-oxopiperazin-1-yl]acetate
SMILESCC(C)(C)OC(=O)CN1CCNC(CCCNC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C18H33N3O5/c1-17(2,3)25-14(22)12-21-11-10-19-13(15(21)23)8-7-9-20-16(24)26-18(4,5)6/h13,19H,7-12H2,1-6H3,(H,20,24)
InChIKeyNFSSKEABYINOKL-UHFFFAOYSA-N
XLogP1.43
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[(3S)-3-[(2-methylpropan-2-yl)oxymethyl]-2-oxopiperazin-1-yl]acetate
CID 54293727
tert-butyl N-[2-(3-oxopiperazin-2-yl)ethyl]carbamate
CID 83670569
tert-butyl 2-(2-oxopiperazin-1-yl)acetate
CID 10584737
tert-butyl N-[2-(4-methylpiperazin-2-yl)ethyl]carbamate
CID 82386141
tert-butyl N-[4-(6-methyl-2-oxomorpholin-3-yl)butyl]carbamate
CID 129239435
methyl 2-[3-[(1-hydroxycyclopentyl)methyl]-2-oxopiperazin-1-yl]acetate
CID 101366968
tert-butyl N-(4-piperazin-1-ylbutyl)carbamate
CID 4134691
tert-butyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-oxomorpholine-4-carboxylate;ethane
CID 154673173
methyl 2-[(2S)-4-ethyl-3-oxopiperazin-2-yl]acetate
CID 86316765
tert-butyl N-(4-oxo-4-piperazin-1-ylbutyl)carbamate
CID 50986503
tert-butyl N-[4-(4,5-diiodo-2,3-dihydro-1H-imidazol-2-yl)butyl]carbamate
CID 163859950
tert-butyl N-[4-(5-methoxy-3-oxo-1,2-dihydropyrrol-2-yl)butyl]carbamate
CID 155596655

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-oxopiperazin-1-yl]acetate?
The IUPAC name of tert-butyl 2-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-oxopiperazin-1-yl]acetate (CID 54108971) is tert-butyl 2-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-oxopiperazin-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-oxopiperazin-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-oxopiperazin-1-yl]acetate is CC(C)(C)OC(=O)CN1CCNC(CCCNC(=O)OC(C)(C)C)C1=O.
What is the InChIKey of tert-butyl 2-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-oxopiperazin-1-yl]acetate?
The InChIKey is NFSSKEABYINOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N3O5/c1-17(2,3)25-14(22)12-21-11-10-19-13(15(21)23)8-7-9-20-16(24)26-18(4,5)6/h13,19H,7-12H2,1-6H3,(H,20,24).
What are the key properties of tert-butyl 2-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-oxopiperazin-1-yl]acetate?
tert-butyl 2-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-oxopiperazin-1-yl]acetate has a molecular weight of 371.48 g/mol, XLogP of 1.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-oxopiperazin-1-yl]acetate is sourced from PubChem (CID 54108971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).