3-[3-(1,4-dioxan-2-ylmethylcarbamoyl)phenyl]prop-2-enoic acid

C15H17NO5 — CID 76907237

IUPAC3-[3-(1,4-dioxan-2-ylmethylcarbamoyl)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cccc(C(=O)NCC2COCCO2)c1
InChIInChI=1S/C15H17NO5/c17-14(18)5-4-11-2-1-3-12(8-11)15(19)16-9-13-10-20-6-7-21-13/h1-5,8,13H,6-7,9-10H2,(H,16,19)(H,17,18)
InChIKeyRBDBCARRTDWVLF-UHFFFAOYSA-N
MW291.30 g/mol
LogP0.93
Rot. Bonds5

About 3-[3-(1,4-dioxan-2-ylmethylcarbamoyl)phenyl]prop-2-enoic acid

3-[3-(1,4-dioxan-2-ylmethylcarbamoyl)phenyl]prop-2-enoic acid (PubChem CID 76907237) has the molecular formula C15H17NO5 and a molecular weight of 291.30 g/mol. Its IUPAC name is 3-[3-(1,4-dioxan-2-ylmethylcarbamoyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-(1,4-dioxan-2-ylmethylcarbamoyl)phenyl]prop-2-enoic acid
PubChem CID76907237
Molecular FormulaC15H17NO5
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Name3-[3-(1,4-dioxan-2-ylmethylcarbamoyl)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cccc(C(=O)NCC2COCCO2)c1
InChIInChI=1S/C15H17NO5/c17-14(18)5-4-11-2-1-3-12(8-11)15(19)16-9-13-10-20-6-7-21-13/h1-5,8,13H,6-7,9-10H2,(H,16,19)(H,17,18)
InChIKeyRBDBCARRTDWVLF-UHFFFAOYSA-N
XLogP0.93
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-(1,4-dioxan-2-ylmethyl)benzamide
CID 54908965
N-(1,4-dioxan-2-ylmethyl)-3-sulfanylbenzamide
CID 107023717
3-[6-(1,4-dioxan-2-ylmethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 76978753
3-[3-(cyclopentylmethylcarbamoyl)phenyl]prop-2-enoic acid
CID 76906659
N-[[(2S)-1,4-dioxan-2-yl]methyl]-3-(3-hydroxy-3-methylbutyl)benzamide
CID 95861904
N-(1,4-dioxan-2-ylmethyl)-3,4-dihydroxybenzamide
CID 113358419
(E)-3-[3-(thian-2-ylmethylcarbamoyl)phenyl]prop-2-enoic acid
CID 80609823
3-[3-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]phenyl]prop-2-enoic acid
CID 76907329
4-(aminomethyl)-N-(1,4-dioxan-2-ylmethyl)benzamide;hydrochloride
CID 119295756
N-(1,4-dioxan-2-ylmethyl)-1,2,3,4-tetrahydroquinoxaline-6-carboxamide
CID 104614671
N-(1,4-dioxan-2-ylmethyl)-3-hydroxy-2-methylbenzamide
CID 82829560
(E)-3-[3-(cyclopropylcarbamoyl)phenyl]prop-2-enoic acid
CID 94231046

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,4-dioxan-2-ylmethylcarbamoyl)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-(1,4-dioxan-2-ylmethylcarbamoyl)phenyl]prop-2-enoic acid (CID 76907237) is 3-[3-(1,4-dioxan-2-ylmethylcarbamoyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-(1,4-dioxan-2-ylmethylcarbamoyl)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-(1,4-dioxan-2-ylmethylcarbamoyl)phenyl]prop-2-enoic acid is O=C(O)C=Cc1cccc(C(=O)NCC2COCCO2)c1.
What is the InChIKey of 3-[3-(1,4-dioxan-2-ylmethylcarbamoyl)phenyl]prop-2-enoic acid?
The InChIKey is RBDBCARRTDWVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO5/c17-14(18)5-4-11-2-1-3-12(8-11)15(19)16-9-13-10-20-6-7-21-13/h1-5,8,13H,6-7,9-10H2,(H,16,19)(H,17,18).
What are the key properties of 3-[3-(1,4-dioxan-2-ylmethylcarbamoyl)phenyl]prop-2-enoic acid?
3-[3-(1,4-dioxan-2-ylmethylcarbamoyl)phenyl]prop-2-enoic acid has a molecular weight of 291.30 g/mol, XLogP of 0.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,4-dioxan-2-ylmethylcarbamoyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 76907237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).