3-[3-[1-(oxolane-3-carbonylamino)ethyl]phenyl]prop-2-enoic acid

C16H19NO4 — CID 76907581

IUPAC3-[3-[1-(oxolane-3-carbonylamino)ethyl]phenyl]prop-2-enoic acid
SMILESCC(NC(=O)C1CCOC1)c1cccc(C=CC(=O)O)c1
InChIInChI=1S/C16H19NO4/c1-11(17-16(20)14-7-8-21-10-14)13-4-2-3-12(9-13)5-6-15(18)19/h2-6,9,11,14H,7-8,10H2,1H3,(H,17,20)(H,18,19)
InChIKeyGBCJFHMPBKGHFI-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.00
Rot. Bonds5

About 3-[3-[1-(oxolane-3-carbonylamino)ethyl]phenyl]prop-2-enoic acid

3-[3-[1-(oxolane-3-carbonylamino)ethyl]phenyl]prop-2-enoic acid (PubChem CID 76907581) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 3-[3-[1-(oxolane-3-carbonylamino)ethyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[1-(oxolane-3-carbonylamino)ethyl]phenyl]prop-2-enoic acid
PubChem CID76907581
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name3-[3-[1-(oxolane-3-carbonylamino)ethyl]phenyl]prop-2-enoic acid
SMILESCC(NC(=O)C1CCOC1)c1cccc(C=CC(=O)O)c1
InChIInChI=1S/C16H19NO4/c1-11(17-16(20)14-7-8-21-10-14)13-4-2-3-12(9-13)5-6-15(18)19/h2-6,9,11,14H,7-8,10H2,1H3,(H,17,20)(H,18,19)
InChIKeyGBCJFHMPBKGHFI-UHFFFAOYSA-N
XLogP2.00
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
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-[3-[1-(carbamoylamino)ethyl]phenyl]prop-2-enoic acid
CID 54971578
3-[3-[1-(propanoylamino)ethyl]phenyl]prop-2-enoic acid
CID 76907405
N-[1-(3-chlorophenyl)ethyl]oxane-4-carboxamide
CID 51073080
3-[3-[[methyl(oxolane-3-carbonyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76907362
3-[3-[1-(3,3-dimethylbutanoylamino)ethyl]phenyl]prop-2-enoic acid
CID 76907550
3-[3-[1-(2-methylpropoxycarbonylamino)ethyl]phenyl]prop-2-enoic acid
CID 76906276
3-[3-[1-(pentanoylamino)ethyl]phenyl]prop-2-enoic acid
CID 76907436
(1R,6S,7R)-N-[(1S)-1-(3-bromophenyl)ethyl]-3-oxabicyclo[4.1.0]heptane-7-carboxamide
CID 166373678
3-[3-[(oxane-4-carbonylamino)methyl]phenyl]prop-2-enoic acid
CID 76906033
3-[3-[1-(2,2-dimethylbutanoylamino)ethyl]phenyl]prop-2-enoic acid
CID 76953568
N-[1-[3-[[2-(2-fluorophenyl)acetyl]amino]phenyl]ethyl]oxolane-3-carboxamide
CID 86849698
3-[3-[1-(3-methoxypropanoylamino)ethyl]phenyl]prop-2-enoic acid
CID 76946936

Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-(oxolane-3-carbonylamino)ethyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[1-(oxolane-3-carbonylamino)ethyl]phenyl]prop-2-enoic acid (CID 76907581) is 3-[3-[1-(oxolane-3-carbonylamino)ethyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[1-(oxolane-3-carbonylamino)ethyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[1-(oxolane-3-carbonylamino)ethyl]phenyl]prop-2-enoic acid is CC(NC(=O)C1CCOC1)c1cccc(C=CC(=O)O)c1.
What is the InChIKey of 3-[3-[1-(oxolane-3-carbonylamino)ethyl]phenyl]prop-2-enoic acid?
The InChIKey is GBCJFHMPBKGHFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-11(17-16(20)14-7-8-21-10-14)13-4-2-3-12(9-13)5-6-15(18)19/h2-6,9,11,14H,7-8,10H2,1H3,(H,17,20)(H,18,19).
What are the key properties of 3-[3-[1-(oxolane-3-carbonylamino)ethyl]phenyl]prop-2-enoic acid?
3-[3-[1-(oxolane-3-carbonylamino)ethyl]phenyl]prop-2-enoic acid has a molecular weight of 289.33 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[1-(oxolane-3-carbonylamino)ethyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76907581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).