methyl 2-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]-3-nitrobenzoate

C17H22N2O6 — CID 169468477

IUPACmethyl 2-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]-3-nitrobenzoate
SMILESCOC(=O)c1cc(C=CCNC(=O)OC(C)(C)C)cc([N+](=O)[O-])c1C
InChIInChI=1S/C17H22N2O6/c1-11-13(15(20)24-5)9-12(10-14(11)19(22)23)7-6-8-18-16(21)25-17(2,3)4/h6-7,9-10H,8H2,1-5H3,(H,18,21)
InChIKeyXTPUIQRLNOTWDL-UHFFFAOYSA-N
MW350.37 g/mol
LogP3.23
Rot. Bonds5

About methyl 2-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]-3-nitrobenzoate

methyl 2-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]-3-nitrobenzoate (PubChem CID 169468477) has the molecular formula C17H22N2O6 and a molecular weight of 350.37 g/mol. Its IUPAC name is methyl 2-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]-3-nitrobenzoate
PubChem CID169468477
Molecular FormulaC17H22N2O6
Molecular Weight350.37 g/mol
Exact Mass350.15
IUPAC Namemethyl 2-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]-3-nitrobenzoate
SMILESCOC(=O)c1cc(C=CCNC(=O)OC(C)(C)C)cc([N+](=O)[O-])c1C
InChIInChI=1S/C17H22N2O6/c1-11-13(15(20)24-5)9-12(10-14(11)19(22)23)7-6-8-18-16(21)25-17(2,3)4/h6-7,9-10H,8H2,1-5H3,(H,18,21)
InChIKeyXTPUIQRLNOTWDL-UHFFFAOYSA-N
XLogP3.23
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 53.23
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 5-(4-hydroxybut-1-enyl)-2-methyl-3-nitrobenzoate
CID 170477519
4-(3-methoxycarbonyl-4-methyl-5-nitrophenyl)but-3-enoic acid
CID 170484510
tert-butyl N-[3-[4-(methylamino)-3-nitrophenyl]prop-2-enyl]carbamate
CID 169468109
methyl 5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-methyl-3-nitrobenzoate
CID 170833121
2-methyl-3-nitro-5-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid
CID 169472546
methyl 2-methyl-3-nitro-5-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoate
CID 170495022
tert-butyl N-[3-(4-methylsulfonyl-2-nitrophenyl)prop-2-enyl]carbamate
CID 169468428
tert-butyl N-[3-(4-methoxy-2-nitrophenyl)prop-2-enyl]carbamate
CID 169468181
5-(3-bromoprop-1-enyl)-2-methyl-3-nitrobenzoic acid
CID 169476355
tert-butyl N-[3-(3,4,5-trimethoxyphenyl)prop-2-enyl]carbamate
CID 169468365
tert-butyl N-[3-(4-methoxy-3-methylphenyl)prop-2-enyl]carbamate
CID 169467402
methyl 3-[(E)-3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoate
CID 171809039

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]-3-nitrobenzoate?
The IUPAC name of methyl 2-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]-3-nitrobenzoate (CID 169468477) is methyl 2-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]-3-nitrobenzoate.
What is the SMILES notation for methyl 2-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]-3-nitrobenzoate?
The canonical SMILES for methyl 2-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]-3-nitrobenzoate is COC(=O)c1cc(C=CCNC(=O)OC(C)(C)C)cc([N+](=O)[O-])c1C.
What is the InChIKey of methyl 2-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]-3-nitrobenzoate?
The InChIKey is XTPUIQRLNOTWDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O6/c1-11-13(15(20)24-5)9-12(10-14(11)19(22)23)7-6-8-18-16(21)25-17(2,3)4/h6-7,9-10H,8H2,1-5H3,(H,18,21).
What are the key properties of methyl 2-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]-3-nitrobenzoate?
methyl 2-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]-3-nitrobenzoate has a molecular weight of 350.37 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]-3-nitrobenzoate is sourced from PubChem (CID 169468477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).