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

C16H21NO5 — CID 146403824

IUPAC2-[(E)-2-methoxyethenyl]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid
SMILESCO/C=C/c1ccc(CNC(=O)OC(C)(C)C)cc1C(=O)O
InChIInChI=1S/C16H21NO5/c1-16(2,3)22-15(20)17-10-11-5-6-12(7-8-21-4)13(9-11)14(18)19/h5-9H,10H2,1-4H3,(H,17,20)(H,18,19)/b8-7+
InChIKeyJIHOEHCFARIGGZ-BQYQJAHWSA-N
MW307.35 g/mol
LogP3.03
Rot. Bonds5

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

2-[(E)-2-methoxyethenyl]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid (PubChem CID 146403824) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is 2-[(E)-2-methoxyethenyl]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid.

Molecular Properties

Compound Name2-[(E)-2-methoxyethenyl]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid
PubChem CID146403824
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Name2-[(E)-2-methoxyethenyl]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid
SMILESCO/C=C/c1ccc(CNC(=O)OC(C)(C)C)cc1C(=O)O
InChIInChI=1S/C16H21NO5/c1-16(2,3)22-15(20)17-10-11-5-6-12(7-8-21-4)13(9-11)14(18)19/h5-9H,10H2,1-4H3,(H,17,20)(H,18,19)/b8-7+
InChIKeyJIHOEHCFARIGGZ-BQYQJAHWSA-N
XLogP3.03
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(E)-2-methoxyethenyl]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate
CID 146418020
2-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid
CID 77230394
tert-butyl N-[[3-[(2,4-dioxocyclohexyl)carbamoyl]-4-[(E)-2-methoxyethenyl]phenyl]methyl]carbamate
CID 158499446
4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-2-carboxylic acid
CID 160827228
3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]benzoic acid
CID 146187594
tert-butyl N-[(2-ethyl-3H-benzimidazol-5-yl)methyl]carbamate
CID 142258214
tert-butyl N-[[3-[(benzylamino)methyl]phenyl]methyl]carbamate
CID 66616766
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-formylphenyl)methyl]carbamate;molecular hydrogen
CID 143920464

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-methoxyethenyl]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid?
The IUPAC name of 2-[(E)-2-methoxyethenyl]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid (CID 146403824) is 2-[(E)-2-methoxyethenyl]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid.
What is the SMILES notation for 2-[(E)-2-methoxyethenyl]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid?
The canonical SMILES for 2-[(E)-2-methoxyethenyl]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid is CO/C=C/c1ccc(CNC(=O)OC(C)(C)C)cc1C(=O)O.
What is the InChIKey of 2-[(E)-2-methoxyethenyl]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid?
The InChIKey is JIHOEHCFARIGGZ-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H21NO5/c1-16(2,3)22-15(20)17-10-11-5-6-12(7-8-21-4)13(9-11)14(18)19/h5-9H,10H2,1-4H3,(H,17,20)(H,18,19)/b8-7+.
What are the key properties of 2-[(E)-2-methoxyethenyl]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid?
2-[(E)-2-methoxyethenyl]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid has a molecular weight of 307.35 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-methoxyethenyl]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid is sourced from PubChem (CID 146403824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).