methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-5-(2-nitroethyl)benzoate

C21H30N4O8 — CID 135467878

IUPACmethyl 3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-5-(2-nitroethyl)benzoate
SMILESCOC(=O)c1cc(CC[N+](=O)[O-])cc(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C21H30N4O8/c1-20(2,3)32-18(27)23-17(24-19(28)33-21(4,5)6)22-15-11-13(8-9-25(29)30)10-14(12-15)16(26)31-7/h10-12H,8-9H2,1-7H3,(H2,22,23,24,27,28)
InChIKeyLODXOLOYGRFKLS-UHFFFAOYSA-N
MW466.49 g/mol
LogP3.33
Rot. Bonds5

About methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-5-(2-nitroethyl)benzoate

methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-5-(2-nitroethyl)benzoate (PubChem CID 135467878) has the molecular formula C21H30N4O8 and a molecular weight of 466.49 g/mol. Its IUPAC name is methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-5-(2-nitroethyl)benzoate.

Molecular Properties

Compound Namemethyl 3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-5-(2-nitroethyl)benzoate
PubChem CID135467878
Molecular FormulaC21H30N4O8
Molecular Weight466.49 g/mol
Exact Mass466.21
IUPAC Namemethyl 3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-5-(2-nitroethyl)benzoate
SMILESCOC(=O)c1cc(CC[N+](=O)[O-])cc(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C21H30N4O8/c1-20(2,3)32-18(27)23-17(24-19(28)33-21(4,5)6)22-15-11-13(8-9-25(29)30)10-14(12-15)16(26)31-7/h10-12H,8-9H2,1-7H3,(H2,22,23,24,27,28)
InChIKeyLODXOLOYGRFKLS-UHFFFAOYSA-N
XLogP3.33
TPSA158.46 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[N'-(3-methoxy-5-nitrophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 136945281
methyl 3-[[4-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperazin-1-yl]methyl]-5-nitrobenzoate
CID 166639403
(4-propylphenyl) 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate
CID 136933604
methyl 5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]thiophene-2-carboxylate
CID 164941114
2-[4-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]oxy-3-methoxyphenyl]acetic acid
CID 136933614
tert-butyl N-[N'-(4-benzoylphenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 135844973
[4-(4-phenylbutyl)phenyl] 4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoate
CID 136933603
[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl]methyl (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 135924267
tert-butyl N-[N'-[7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-9H-fluoren-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 135499706
tert-butyl N-[N'-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]acridin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 135455010
dimethyl 5-[[4-[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperazin-1-yl]methyl]benzene-1,3-dicarboxylate
CID 138958229
methyl 3-[2-(3-methoxycarbonyl-5-methylphenyl)ethyl]-5-methylbenzoate
CID 118119638

Frequently Asked Questions

What is the IUPAC name of methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-5-(2-nitroethyl)benzoate?
The IUPAC name of methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-5-(2-nitroethyl)benzoate (CID 135467878) is methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-5-(2-nitroethyl)benzoate.
What is the SMILES notation for methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-5-(2-nitroethyl)benzoate?
The canonical SMILES for methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-5-(2-nitroethyl)benzoate is COC(=O)c1cc(CC[N+](=O)[O-])cc(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)c1.
What is the InChIKey of methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-5-(2-nitroethyl)benzoate?
The InChIKey is LODXOLOYGRFKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O8/c1-20(2,3)32-18(27)23-17(24-19(28)33-21(4,5)6)22-15-11-13(8-9-25(29)30)10-14(12-15)16(26)31-7/h10-12H,8-9H2,1-7H3,(H2,22,23,24,27,28).
What are the key properties of methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-5-(2-nitroethyl)benzoate?
methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-5-(2-nitroethyl)benzoate has a molecular weight of 466.49 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-5-(2-nitroethyl)benzoate is sourced from PubChem (CID 135467878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).