3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoic acid

C14H17NO4 — CID 72524578

IUPAC3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoic acid
SMILESCC(C)(C)OC(=O)Nc1cccc(C=CC(=O)O)c1
InChIInChI=1S/C14H17NO4/c1-14(2,3)19-13(18)15-11-6-4-5-10(9-11)7-8-12(16)17/h4-9H,1-3H3,(H,15,18)(H,16,17)
InChIKeyZAWVCJCZCIEHTI-UHFFFAOYSA-N
MW263.29 g/mol
LogP3.13
Rot. Bonds3

About 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoic acid

3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoic acid (PubChem CID 72524578) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoic acid
PubChem CID72524578
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoic acid
SMILESCC(C)(C)OC(=O)Nc1cccc(C=CC(=O)O)c1
InChIInChI=1S/C14H17NO4/c1-14(2,3)19-13(18)15-11-6-4-5-10(9-11)7-8-12(16)17/h4-9H,1-3H3,(H,15,18)(H,16,17)
InChIKeyZAWVCJCZCIEHTI-UHFFFAOYSA-N
XLogP3.13
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-(3-chloroprop-1-enyl)phenyl]carbamate
CID 169478424
tert-butyl N-[3-(3-acetamidoprop-1-enyl)phenyl]carbamate
CID 169466624
(E)-3-[3-(methylcarbamoylamino)phenyl]prop-2-enoic acid
CID 115340518
(E)-3-[3-(phenylmethoxycarbonylamino)phenyl]prop-2-enoic acid
CID 115339094
(E)-3-[3-[(2-amino-3,3-dimethylbutanoyl)amino]phenyl]prop-2-enoic acid
CID 115867128
3-[3-(propanoylamino)phenyl]prop-2-enoic acid
CID 76907771
tert-butyl N-[3-(2,2-dimethylpropylamino)phenyl]carbamate
CID 107239782
(E)-3-[3-(acetylcarbamothioylamino)phenyl]prop-2-enoic acid
CID 91682939
tert-butyl N-(3-sulfanylphenyl)carbamate
CID 11436060
3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 6951350
(E)-3-[3-(2-hydroxyethylamino)phenyl]prop-2-enoic acid
CID 143268431
tert-butyl N-phenylcarbamate;ethane;molecular hydrogen
CID 143200199

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoic acid (CID 72524578) is 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoic acid is CC(C)(C)OC(=O)Nc1cccc(C=CC(=O)O)c1.
What is the InChIKey of 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoic acid?
The InChIKey is ZAWVCJCZCIEHTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-14(2,3)19-13(18)15-11-6-4-5-10(9-11)7-8-12(16)17/h4-9H,1-3H3,(H,15,18)(H,16,17).
What are the key properties of 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoic acid?
3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoic acid has a molecular weight of 263.29 g/mol, XLogP of 3.13, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 72524578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).