3-[2-methyl-3-(oxan-3-ylcarbamoyl)phenyl]prop-2-enoic acid

C16H19NO4 — CID 77073001

IUPAC3-[2-methyl-3-(oxan-3-ylcarbamoyl)phenyl]prop-2-enoic acid
SMILESCc1c(C=CC(=O)O)cccc1C(=O)NC1CCCOC1
InChIInChI=1S/C16H19NO4/c1-11-12(7-8-15(18)19)4-2-6-14(11)16(20)17-13-5-3-9-21-10-13/h2,4,6-8,13H,3,5,9-10H2,1H3,(H,17,20)(H,18,19)
InChIKeyKGCJMCXWKKVSQP-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.00
Rot. Bonds4

About 3-[2-methyl-3-(oxan-3-ylcarbamoyl)phenyl]prop-2-enoic acid

3-[2-methyl-3-(oxan-3-ylcarbamoyl)phenyl]prop-2-enoic acid (PubChem CID 77073001) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 3-[2-methyl-3-(oxan-3-ylcarbamoyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-methyl-3-(oxan-3-ylcarbamoyl)phenyl]prop-2-enoic acid
PubChem CID77073001
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name3-[2-methyl-3-(oxan-3-ylcarbamoyl)phenyl]prop-2-enoic acid
SMILESCc1c(C=CC(=O)O)cccc1C(=O)NC1CCCOC1
InChIInChI=1S/C16H19NO4/c1-11-12(7-8-15(18)19)4-2-6-14(11)16(20)17-13-5-3-9-21-10-13/h2,4,6-8,13H,3,5,9-10H2,1H3,(H,17,20)(H,18,19)
InChIKeyKGCJMCXWKKVSQP-UHFFFAOYSA-N
XLogP2.00
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.00
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

3-[2-methyl-3-(oxan-4-ylcarbamoyl)phenyl]prop-2-enoic acid
CID 77073069
3-hydroxy-2-methyl-N-(oxan-3-yl)benzamide
CID 82829580
3-[4-(oxan-3-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 79691753
(E)-3-[3-(dimethylaminocarbamoyl)-2-methylphenyl]prop-2-enoic acid
CID 83023500
3-[3-(tert-butylcarbamoyl)-2-methylphenyl]prop-2-enoic acid
CID 77073031
N-cyclopentyl-3-hydroxy-2-methylbenzamide
CID 82786265
2-methyl-N-[(3S)-oxolan-3-yl]benzamide
CID 70955221
2-methyl-N-[(3R)-oxolan-3-yl]benzamide
CID 70845923
3-[2-methyl-3-(2-methylsulfonylethylcarbamoyl)phenyl]prop-2-enoic acid
CID 77072917
3-chloro-2-nitro-N-(oxan-3-yl)benzamide
CID 79831055
oxan-3-ylcarbamic acid
CID 68631624
[(3S)-oxan-3-yl]carbamic acid
CID 141364908

Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-3-(oxan-3-ylcarbamoyl)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-methyl-3-(oxan-3-ylcarbamoyl)phenyl]prop-2-enoic acid (CID 77073001) is 3-[2-methyl-3-(oxan-3-ylcarbamoyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-methyl-3-(oxan-3-ylcarbamoyl)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-methyl-3-(oxan-3-ylcarbamoyl)phenyl]prop-2-enoic acid is Cc1c(C=CC(=O)O)cccc1C(=O)NC1CCCOC1.
What is the InChIKey of 3-[2-methyl-3-(oxan-3-ylcarbamoyl)phenyl]prop-2-enoic acid?
The InChIKey is KGCJMCXWKKVSQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-11-12(7-8-15(18)19)4-2-6-14(11)16(20)17-13-5-3-9-21-10-13/h2,4,6-8,13H,3,5,9-10H2,1H3,(H,17,20)(H,18,19).
What are the key properties of 3-[2-methyl-3-(oxan-3-ylcarbamoyl)phenyl]prop-2-enoic acid?
3-[2-methyl-3-(oxan-3-ylcarbamoyl)phenyl]prop-2-enoic acid has a molecular weight of 289.33 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-3-(oxan-3-ylcarbamoyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 77073001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).