3-[3-methyl-4-(2-methylpropoxycarbonylamino)phenyl]prop-2-enoic acid

C15H19NO4 — CID 76906212

IUPAC3-[3-methyl-4-(2-methylpropoxycarbonylamino)phenyl]prop-2-enoic acid
SMILESCc1cc(C=CC(=O)O)ccc1NC(=O)OCC(C)C
InChIInChI=1S/C15H19NO4/c1-10(2)9-20-15(19)16-13-6-4-12(8-11(13)3)5-7-14(17)18/h4-8,10H,9H2,1-3H3,(H,16,19)(H,17,18)
InChIKeyCFUFXKFDLDWSPS-UHFFFAOYSA-N
MW277.32 g/mol
LogP3.30
Rot. Bonds5

About 3-[3-methyl-4-(2-methylpropoxycarbonylamino)phenyl]prop-2-enoic acid

3-[3-methyl-4-(2-methylpropoxycarbonylamino)phenyl]prop-2-enoic acid (PubChem CID 76906212) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 3-[3-methyl-4-(2-methylpropoxycarbonylamino)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-methyl-4-(2-methylpropoxycarbonylamino)phenyl]prop-2-enoic acid
PubChem CID76906212
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name3-[3-methyl-4-(2-methylpropoxycarbonylamino)phenyl]prop-2-enoic acid
SMILESCc1cc(C=CC(=O)O)ccc1NC(=O)OCC(C)C
InChIInChI=1S/C15H19NO4/c1-10(2)9-20-15(19)16-13-6-4-12(8-11(13)3)5-7-14(17)18/h4-8,10H,9H2,1-3H3,(H,16,19)(H,17,18)
InChIKeyCFUFXKFDLDWSPS-UHFFFAOYSA-N
XLogP3.30
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 53.30
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

(E)-3-(4-acetamido-3-methylphenyl)prop-2-enoic acid
CID 18321824
(E)-3-[3-methyl-4-(2-methylsulfonylpropanoylamino)phenyl]prop-2-enoic acid
CID 104521958
3-[4-(3-methoxypropanoylamino)-3-methylphenyl]prop-2-enoic acid
CID 76946934
3-[4-(dimethylcarbamoylamino)-3-methylphenyl]prop-2-enoic acid
CID 79153655
3-[3-[1-(2-methylpropoxycarbonylamino)ethyl]phenyl]prop-2-enoic acid
CID 76906276
(E)-3-[3-(methoxycarbonylamino)-4-methylphenyl]prop-2-enoic acid
CID 94230901
2-methylpropyl N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]carbamate
CID 60813431
(E)-3-[4-(ethylsulfonylamino)-3-methylphenyl]prop-2-enoic acid
CID 94230941
3-[4-(cyclopentanecarbonylamino)-3-methylphenyl]prop-2-enoic acid
CID 76907747
3-[3-methyl-4-[(4-methylthiophene-3-carbonyl)amino]phenyl]prop-2-enoic acid
CID 79807899
(E)-3-[4-(carbamoylamino)-3-ethylphenyl]prop-2-enoic acid
CID 81290321
3-[3-methyl-4-(thiophene-2-carbonylamino)phenyl]prop-2-enoic acid
CID 76907780

Frequently Asked Questions

What is the IUPAC name of 3-[3-methyl-4-(2-methylpropoxycarbonylamino)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-methyl-4-(2-methylpropoxycarbonylamino)phenyl]prop-2-enoic acid (CID 76906212) is 3-[3-methyl-4-(2-methylpropoxycarbonylamino)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-methyl-4-(2-methylpropoxycarbonylamino)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-methyl-4-(2-methylpropoxycarbonylamino)phenyl]prop-2-enoic acid is Cc1cc(C=CC(=O)O)ccc1NC(=O)OCC(C)C.
What is the InChIKey of 3-[3-methyl-4-(2-methylpropoxycarbonylamino)phenyl]prop-2-enoic acid?
The InChIKey is CFUFXKFDLDWSPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-10(2)9-20-15(19)16-13-6-4-12(8-11(13)3)5-7-14(17)18/h4-8,10H,9H2,1-3H3,(H,16,19)(H,17,18).
What are the key properties of 3-[3-methyl-4-(2-methylpropoxycarbonylamino)phenyl]prop-2-enoic acid?
3-[3-methyl-4-(2-methylpropoxycarbonylamino)phenyl]prop-2-enoic acid has a molecular weight of 277.32 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methyl-4-(2-methylpropoxycarbonylamino)phenyl]prop-2-enoic acid is sourced from PubChem (CID 76906212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).