tert-butyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-nitrobenzoate

C17H24N2O6 — CID 133057744

IUPACtert-butyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-nitrobenzoate
SMILESCC(C)(C)OC(=O)NCc1cccc([N+](=O)[O-])c1C(=O)OC(C)(C)C
InChIInChI=1S/C17H24N2O6/c1-16(2,3)24-14(20)13-11(8-7-9-12(13)19(22)23)10-18-15(21)25-17(4,5)6/h7-9H,10H2,1-6H3,(H,18,21)
InChIKeyBXCAABVFKXDJQP-UHFFFAOYSA-N
MW352.39 g/mol
LogP3.57
Rot. Bonds4

About tert-butyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-nitrobenzoate

tert-butyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-nitrobenzoate (PubChem CID 133057744) has the molecular formula C17H24N2O6 and a molecular weight of 352.39 g/mol. Its IUPAC name is tert-butyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-nitrobenzoate.

Molecular Properties

Compound Nametert-butyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-nitrobenzoate
PubChem CID133057744
Molecular FormulaC17H24N2O6
Molecular Weight352.39 g/mol
Exact Mass352.16
IUPAC Nametert-butyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-nitrobenzoate
SMILESCC(C)(C)OC(=O)NCc1cccc([N+](=O)[O-])c1C(=O)OC(C)(C)C
InChIInChI=1S/C17H24N2O6/c1-16(2,3)24-14(20)13-11(8-7-9-12(13)19(22)23)10-18-15(21)25-17(4,5)6/h7-9H,10H2,1-6H3,(H,18,21)
InChIKeyBXCAABVFKXDJQP-UHFFFAOYSA-N
XLogP3.57
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.57
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

methyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-nitrobenzoate
CID 66643062
tert-butyl N-[2-(2,6-dinitroanilino)ethyl]carbamate
CID 86632919
3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phthalic acid
CID 67230375
tert-butyl N-[2-(2-nitrophenyl)-2-oxoethyl]carbamate
CID 10731418
tert-butyl N-[[2-(acetamidomethyl)phenyl]methyl]carbamate
CID 576438
tert-butyl N-[2-cyclopropyl-2-[(2-nitrophenyl)methylamino]propyl]carbamate
CID 113256670
tert-butyl N-[(2-chloro-3-hydroxyphenyl)methyl]carbamate
CID 135396493
tert-butyl 2-(methylamino)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-3-carboxylate
CID 134176349
methyl 2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-nitrophenyl]acetate
CID 19698358
tert-butyl N-[[2-(ethylaminomethyl)phenyl]methyl]carbamate
CID 107248645
lithium 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate
CID 170591077
tert-butyl N-[[1-(2-fluoro-6-nitrophenyl)piperidin-4-yl]methyl]carbamate
CID 70649818

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-nitrobenzoate?
The IUPAC name of tert-butyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-nitrobenzoate (CID 133057744) is tert-butyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-nitrobenzoate.
What is the SMILES notation for tert-butyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-nitrobenzoate?
The canonical SMILES for tert-butyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-nitrobenzoate is CC(C)(C)OC(=O)NCc1cccc([N+](=O)[O-])c1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-nitrobenzoate?
The InChIKey is BXCAABVFKXDJQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O6/c1-16(2,3)24-14(20)13-11(8-7-9-12(13)19(22)23)10-18-15(21)25-17(4,5)6/h7-9H,10H2,1-6H3,(H,18,21).
What are the key properties of tert-butyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-nitrobenzoate?
tert-butyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-nitrobenzoate has a molecular weight of 352.39 g/mol, XLogP of 3.57, 4 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]methyl]-6-nitrobenzoate is sourced from PubChem (CID 133057744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).