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

C18H33N3O5 — CID 11111477

IUPACtert-butyl 2-[(3S)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-oxopiperazin-1-yl]acetate
SMILESCC(C)(C)OC(=O)CN1CCN[C@@H](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)/t13-/m0/s1
InChIKeyNFSSKEABYINOKL-ZDUSSCGKSA-N
MW371.48 g/mol
LogP1.43
Rot. Bonds6

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

tert-butyl 2-[(3S)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-oxopiperazin-1-yl]acetate (PubChem CID 11111477) has the molecular formula C18H33N3O5 and a molecular weight of 371.48 g/mol. Its IUPAC name is tert-butyl 2-[(3S)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-oxopiperazin-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3S)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-oxopiperazin-1-yl]acetate
PubChem CID11111477
Molecular FormulaC18H33N3O5
Molecular Weight371.48 g/mol
Exact Mass371.24
IUPAC Nametert-butyl 2-[(3S)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-oxopiperazin-1-yl]acetate
SMILESCC(C)(C)OC(=O)CN1CCN[C@@H](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)/t13-/m0/s1
InChIKeyNFSSKEABYINOKL-ZDUSSCGKSA-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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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3S)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-oxopiperazin-1-yl]acetate?
The IUPAC name of tert-butyl 2-[(3S)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-oxopiperazin-1-yl]acetate (CID 11111477) is tert-butyl 2-[(3S)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-oxopiperazin-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(3S)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-oxopiperazin-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[(3S)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-oxopiperazin-1-yl]acetate is CC(C)(C)OC(=O)CN1CCN[C@@H](CCCNC(=O)OC(C)(C)C)C1=O.
What is the InChIKey of tert-butyl 2-[(3S)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-oxopiperazin-1-yl]acetate?
The InChIKey is NFSSKEABYINOKL-ZDUSSCGKSA-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)/t13-/m0/s1.
What are the key properties of tert-butyl 2-[(3S)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-oxopiperazin-1-yl]acetate?
tert-butyl 2-[(3S)-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-[(3S)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-oxopiperazin-1-yl]acetate is sourced from PubChem (CID 11111477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).