tert-butyl 2-[(3S)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-oxopiperazin-1-yl]acetate

C19H35N3O5 — CID 11014509

IUPACtert-butyl 2-[(3S)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-oxopiperazin-1-yl]acetate
SMILESCC(C)(C)OC(=O)CN1CCN[C@@H](CCCCNC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C19H35N3O5/c1-18(2,3)26-15(23)13-22-12-11-20-14(16(22)24)9-7-8-10-21-17(25)27-19(4,5)6/h14,20H,7-13H2,1-6H3,(H,21,25)/t14-/m0/s1
InChIKeyWXLTYTWCUBJADX-AWEZNQCLSA-N
MW385.51 g/mol
LogP1.82
Rot. Bonds7

About tert-butyl 2-[(3S)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-oxopiperazin-1-yl]acetate

tert-butyl 2-[(3S)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-oxopiperazin-1-yl]acetate (PubChem CID 11014509) has the molecular formula C19H35N3O5 and a molecular weight of 385.51 g/mol. Its IUPAC name is tert-butyl 2-[(3S)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-oxopiperazin-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3S)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-oxopiperazin-1-yl]acetate
PubChem CID11014509
Molecular FormulaC19H35N3O5
Molecular Weight385.51 g/mol
Exact Mass385.26
IUPAC Nametert-butyl 2-[(3S)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-oxopiperazin-1-yl]acetate
SMILESCC(C)(C)OC(=O)CN1CCN[C@@H](CCCCNC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C19H35N3O5/c1-18(2,3)26-15(23)13-22-12-11-20-14(16(22)24)9-7-8-10-21-17(25)27-19(4,5)6/h14,20H,7-13H2,1-6H3,(H,21,25)/t14-/m0/s1
InChIKeyWXLTYTWCUBJADX-AWEZNQCLSA-N
XLogP1.82
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 51.82
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-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-oxopiperazin-1-yl]acetate?
The IUPAC name of tert-butyl 2-[(3S)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-oxopiperazin-1-yl]acetate (CID 11014509) is tert-butyl 2-[(3S)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-oxopiperazin-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(3S)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-oxopiperazin-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[(3S)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-oxopiperazin-1-yl]acetate is CC(C)(C)OC(=O)CN1CCN[C@@H](CCCCNC(=O)OC(C)(C)C)C1=O.
What is the InChIKey of tert-butyl 2-[(3S)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-oxopiperazin-1-yl]acetate?
The InChIKey is WXLTYTWCUBJADX-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H35N3O5/c1-18(2,3)26-15(23)13-22-12-11-20-14(16(22)24)9-7-8-10-21-17(25)27-19(4,5)6/h14,20H,7-13H2,1-6H3,(H,21,25)/t14-/m0/s1.
What are the key properties of tert-butyl 2-[(3S)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-oxopiperazin-1-yl]acetate?
tert-butyl 2-[(3S)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-oxopiperazin-1-yl]acetate has a molecular weight of 385.51 g/mol, XLogP of 1.82, 7 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-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-oxopiperazin-1-yl]acetate is sourced from PubChem (CID 11014509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).