3-[3-(tert-butylcarbamoyl)-2-methylphenyl]prop-2-enoic acid

C15H19NO3 — CID 77073031

IUPAC3-[3-(tert-butylcarbamoyl)-2-methylphenyl]prop-2-enoic acid
SMILESCc1c(C=CC(=O)O)cccc1C(=O)NC(C)(C)C
InChIInChI=1S/C15H19NO3/c1-10-11(8-9-13(17)18)6-5-7-12(10)14(19)16-15(2,3)4/h5-9H,1-4H3,(H,16,19)(H,17,18)
InChIKeyNTDUGEXDBXXBMJ-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.62
Rot. Bonds3

About 3-[3-(tert-butylcarbamoyl)-2-methylphenyl]prop-2-enoic acid

3-[3-(tert-butylcarbamoyl)-2-methylphenyl]prop-2-enoic acid (PubChem CID 77073031) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 3-[3-(tert-butylcarbamoyl)-2-methylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-(tert-butylcarbamoyl)-2-methylphenyl]prop-2-enoic acid
PubChem CID77073031
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name3-[3-(tert-butylcarbamoyl)-2-methylphenyl]prop-2-enoic acid
SMILESCc1c(C=CC(=O)O)cccc1C(=O)NC(C)(C)C
InChIInChI=1S/C15H19NO3/c1-10-11(8-9-13(17)18)6-5-7-12(10)14(19)16-15(2,3)4/h5-9H,1-4H3,(H,16,19)(H,17,18)
InChIKeyNTDUGEXDBXXBMJ-UHFFFAOYSA-N
XLogP2.62
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-(dimethylaminocarbamoyl)-2-methylphenyl]prop-2-enoic acid
CID 83023500
1-N,2-N,3-N-tritert-butylbenzene-1,2,3-tricarboxamide
CID 141065547
3-[2-methyl-3-[[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]prop-2-enoic acid
CID 77073029
3-[2-methyl-3-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]phenyl]prop-2-enoic acid
CID 77073023
3-[2-methyl-3-(2-methylsulfonylethylcarbamoyl)phenyl]prop-2-enoic acid
CID 77072917
3-[2-methyl-3-(oxan-4-ylcarbamoyl)phenyl]prop-2-enoic acid
CID 77073069
3-[3-[2-(dimethylamino)propylcarbamoyl]-2-methylphenyl]prop-2-enoic acid
CID 77073085
3-[2-methyl-3-(1,3-thiazol-2-ylcarbamoyl)phenyl]prop-2-enoic acid
CID 77073019
3-[2-methyl-3-(oxan-3-ylcarbamoyl)phenyl]prop-2-enoic acid
CID 77073001
3-(3-methoxy-3-oxoprop-1-enyl)-2-methylbenzoic acid
CID 169479186
3-(2-carboxyethenyl)-2-hydroxybenzoic acid
CID 54227521
(E)-3-(2-methyl-3-phenylphenyl)prop-2-enoic acid
CID 135366690

Frequently Asked Questions

What is the IUPAC name of 3-[3-(tert-butylcarbamoyl)-2-methylphenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-(tert-butylcarbamoyl)-2-methylphenyl]prop-2-enoic acid (CID 77073031) is 3-[3-(tert-butylcarbamoyl)-2-methylphenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-(tert-butylcarbamoyl)-2-methylphenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-(tert-butylcarbamoyl)-2-methylphenyl]prop-2-enoic acid is Cc1c(C=CC(=O)O)cccc1C(=O)NC(C)(C)C.
What is the InChIKey of 3-[3-(tert-butylcarbamoyl)-2-methylphenyl]prop-2-enoic acid?
The InChIKey is NTDUGEXDBXXBMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-10-11(8-9-13(17)18)6-5-7-12(10)14(19)16-15(2,3)4/h5-9H,1-4H3,(H,16,19)(H,17,18).
What are the key properties of 3-[3-(tert-butylcarbamoyl)-2-methylphenyl]prop-2-enoic acid?
3-[3-(tert-butylcarbamoyl)-2-methylphenyl]prop-2-enoic acid has a molecular weight of 261.32 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(tert-butylcarbamoyl)-2-methylphenyl]prop-2-enoic acid is sourced from PubChem (CID 77073031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).