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

C17H31N3O5 — CID 11783268

IUPACtert-butyl 2-[(3S)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-oxopiperazin-1-yl]acetate
SMILESCC(C)(C)OC(=O)CN1CCN[C@@H](CCNC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C17H31N3O5/c1-16(2,3)24-13(21)11-20-10-9-18-12(14(20)22)7-8-19-15(23)25-17(4,5)6/h12,18H,7-11H2,1-6H3,(H,19,23)/t12-/m0/s1
InChIKeyNWVHOBVBOWSAHQ-LBPRGKRZSA-N
MW357.45 g/mol
LogP1.04
Rot. Bonds5

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

tert-butyl 2-[(3S)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-oxopiperazin-1-yl]acetate (PubChem CID 11783268) has the molecular formula C17H31N3O5 and a molecular weight of 357.45 g/mol. Its IUPAC name is tert-butyl 2-[(3S)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-oxopiperazin-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3S)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-oxopiperazin-1-yl]acetate
PubChem CID11783268
Molecular FormulaC17H31N3O5
Molecular Weight357.45 g/mol
Exact Mass357.23
IUPAC Nametert-butyl 2-[(3S)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-oxopiperazin-1-yl]acetate
SMILESCC(C)(C)OC(=O)CN1CCN[C@@H](CCNC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C17H31N3O5/c1-16(2,3)24-13(21)11-20-10-9-18-12(14(20)22)7-8-19-15(23)25-17(4,5)6/h12,18H,7-11H2,1-6H3,(H,19,23)/t12-/m0/s1
InChIKeyNWVHOBVBOWSAHQ-LBPRGKRZSA-N
XLogP1.04
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3S)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-oxopiperazin-1-yl]acetate?
The IUPAC name of tert-butyl 2-[(3S)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-oxopiperazin-1-yl]acetate (CID 11783268) is tert-butyl 2-[(3S)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-oxopiperazin-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(3S)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-oxopiperazin-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[(3S)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-oxopiperazin-1-yl]acetate is CC(C)(C)OC(=O)CN1CCN[C@@H](CCNC(=O)OC(C)(C)C)C1=O.
What is the InChIKey of tert-butyl 2-[(3S)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-oxopiperazin-1-yl]acetate?
The InChIKey is NWVHOBVBOWSAHQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H31N3O5/c1-16(2,3)24-13(21)11-20-10-9-18-12(14(20)22)7-8-19-15(23)25-17(4,5)6/h12,18H,7-11H2,1-6H3,(H,19,23)/t12-/m0/s1.
What are the key properties of tert-butyl 2-[(3S)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-oxopiperazin-1-yl]acetate?
tert-butyl 2-[(3S)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-oxopiperazin-1-yl]acetate has a molecular weight of 357.45 g/mol, XLogP of 1.04, 5 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-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-oxopiperazin-1-yl]acetate is sourced from PubChem (CID 11783268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).