methyl 2-[(E)-2-methoxyethenyl]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate

C17H23NO5 — CID 146418020

IUPACmethyl 2-[(E)-2-methoxyethenyl]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate
SMILESCO/C=C/c1ccc(CNC(=O)OC(C)(C)C)cc1C(=O)OC
InChIInChI=1S/C17H23NO5/c1-17(2,3)23-16(20)18-11-12-6-7-13(8-9-21-4)14(10-12)15(19)22-5/h6-10H,11H2,1-5H3,(H,18,20)/b9-8+
InChIKeyMSXCYMJNHHCAIU-CMDGGOBGSA-N
MW321.37 g/mol
LogP3.12
Rot. Bonds5

About methyl 2-[(E)-2-methoxyethenyl]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate

methyl 2-[(E)-2-methoxyethenyl]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate (PubChem CID 146418020) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is methyl 2-[(E)-2-methoxyethenyl]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(E)-2-methoxyethenyl]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate
PubChem CID146418020
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Namemethyl 2-[(E)-2-methoxyethenyl]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate
SMILESCO/C=C/c1ccc(CNC(=O)OC(C)(C)C)cc1C(=O)OC
InChIInChI=1S/C17H23NO5/c1-17(2,3)23-16(20)18-11-12-6-7-13(8-9-21-4)14(10-12)15(19)22-5/h6-10H,11H2,1-5H3,(H,18,20)/b9-8+
InChIKeyMSXCYMJNHHCAIU-CMDGGOBGSA-N
XLogP3.12
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-2-methoxyethenyl]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid
CID 146403824
tert-butyl N-[[3-[(2,4-dioxocyclohexyl)carbamoyl]-4-[(E)-2-methoxyethenyl]phenyl]methyl]carbamate
CID 158499446
2-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid
CID 77230394
tert-butyl N-[(2-ethyl-3H-benzimidazol-5-yl)methyl]carbamate
CID 142258214
methyl 2-hydroxy-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate
CID 57016179
tert-butyl N-[(2-methylindazol-5-yl)methyl]carbamate
CID 155896192
tert-butyl N-[(4-ethenylphenyl)methyl]carbamate
CID 86169082
methyl 2-[2-amino-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]acetate
CID 19698379
tert-butyl N-[(3,5-dimethoxyphenyl)methyl]carbamate
CID 134964726
tert-butyl N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate
CID 63787638
tert-butyl N-[(4-formylphenyl)methyl]carbamate;molecular hydrogen
CID 143920464
tert-butyl N-[[3-(hydroxymethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]carbamate
CID 139721370

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(E)-2-methoxyethenyl]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate?
The IUPAC name of methyl 2-[(E)-2-methoxyethenyl]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate (CID 146418020) is methyl 2-[(E)-2-methoxyethenyl]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate.
What is the SMILES notation for methyl 2-[(E)-2-methoxyethenyl]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate?
The canonical SMILES for methyl 2-[(E)-2-methoxyethenyl]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate is CO/C=C/c1ccc(CNC(=O)OC(C)(C)C)cc1C(=O)OC.
What is the InChIKey of methyl 2-[(E)-2-methoxyethenyl]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate?
The InChIKey is MSXCYMJNHHCAIU-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H23NO5/c1-17(2,3)23-16(20)18-11-12-6-7-13(8-9-21-4)14(10-12)15(19)22-5/h6-10H,11H2,1-5H3,(H,18,20)/b9-8+.
What are the key properties of methyl 2-[(E)-2-methoxyethenyl]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate?
methyl 2-[(E)-2-methoxyethenyl]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate has a molecular weight of 321.37 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(E)-2-methoxyethenyl]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate is sourced from PubChem (CID 146418020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).