tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-nitropentanoate

C14H26N2O6 — CID 73006760

IUPACtert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-nitropentanoate
SMILESCC(C)(C)OC(=O)NC(CCC[N+](=O)[O-])C(=O)OC(C)(C)C
InChIInChI=1S/C14H26N2O6/c1-13(2,3)21-11(17)10(8-7-9-16(19)20)15-12(18)22-14(4,5)6/h10H,7-9H2,1-6H3,(H,15,18)
InChIKeyGTZPWXOLLLSOOT-UHFFFAOYSA-N
MW318.37 g/mol
LogP2.28
Rot. Bonds6

About tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-nitropentanoate

tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-nitropentanoate (PubChem CID 73006760) has the molecular formula C14H26N2O6 and a molecular weight of 318.37 g/mol. Its IUPAC name is tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-nitropentanoate.

Molecular Properties

Compound Nametert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-nitropentanoate
PubChem CID73006760
Molecular FormulaC14H26N2O6
Molecular Weight318.37 g/mol
Exact Mass318.18
IUPAC Nametert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-nitropentanoate
SMILESCC(C)(C)OC(=O)NC(CCC[N+](=O)[O-])C(=O)OC(C)(C)C
InChIInChI=1S/C14H26N2O6/c1-13(2,3)21-11(17)10(8-7-9-16(19)20)15-12(18)22-14(4,5)6/h10H,7-9H2,1-6H3,(H,15,18)
InChIKeyGTZPWXOLLLSOOT-UHFFFAOYSA-N
XLogP2.28
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 10062769
tert-butyl 6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 18185129
tert-butyl (2R)-6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 86315819
tert-butyl (2S)-6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 10924706
tert-butyl (2S)-6-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 170738223
tert-butyl (2S)-6-(15N)azanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;hydrochloride
CID 159470868
tert-butyl (2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 170558282
[(5S)-6-[(2-methylpropan-2-yl)oxy]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]azanium chloride
CID 11110551
tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pentanoate
CID 86625123
ditert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 86647571
tert-butyl 4-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 87440029
methylimino-[(3S)-4-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-1,1-ditritiobutyl]-oxidoazanium
CID 10591867

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-nitropentanoate?
The IUPAC name of tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-nitropentanoate (CID 73006760) is tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-nitropentanoate.
What is the SMILES notation for tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-nitropentanoate?
The canonical SMILES for tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-nitropentanoate is CC(C)(C)OC(=O)NC(CCC[N+](=O)[O-])C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-nitropentanoate?
The InChIKey is GTZPWXOLLLSOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O6/c1-13(2,3)21-11(17)10(8-7-9-16(19)20)15-12(18)22-14(4,5)6/h10H,7-9H2,1-6H3,(H,15,18).
What are the key properties of tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-nitropentanoate?
tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-nitropentanoate has a molecular weight of 318.37 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-nitropentanoate is sourced from PubChem (CID 73006760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).