(E)-3-[4-(3-methylmorpholin-4-yl)phenyl]prop-2-enoic acid

C14H17NO3 — CID 43542460

IUPAC(E)-3-[4-(3-methylmorpholin-4-yl)phenyl]prop-2-enoic acid
SMILESCC1COCCN1c1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C14H17NO3/c1-11-10-18-9-8-15(11)13-5-2-12(3-6-13)4-7-14(16)17/h2-7,11H,8-10H2,1H3,(H,16,17)/b7-4+
InChIKeyGUXGHLZKMNZKHY-QPJJXVBHSA-N
MW247.29 g/mol
LogP2.01
Rot. Bonds3

About (E)-3-[4-(3-methylmorpholin-4-yl)phenyl]prop-2-enoic acid

(E)-3-[4-(3-methylmorpholin-4-yl)phenyl]prop-2-enoic acid (PubChem CID 43542460) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is (E)-3-[4-(3-methylmorpholin-4-yl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(3-methylmorpholin-4-yl)phenyl]prop-2-enoic acid
PubChem CID43542460
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name(E)-3-[4-(3-methylmorpholin-4-yl)phenyl]prop-2-enoic acid
SMILESCC1COCCN1c1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C14H17NO3/c1-11-10-18-9-8-15(11)13-5-2-12(3-6-13)4-7-14(16)17/h2-7,11H,8-10H2,1H3,(H,16,17)/b7-4+
InChIKeyGUXGHLZKMNZKHY-QPJJXVBHSA-N
XLogP2.01
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[3-chloro-4-(3-methylmorpholin-4-yl)phenyl]prop-2-enoic acid
CID 81154815
(E)-3-[4-[(3R)-3-methylmorpholin-4-yl]sulfonylphenyl]prop-2-enoic acid
CID 106773963
N-[4-(3-methylmorpholin-4-yl)phenyl]acetamide
CID 110637361
(E)-3-[4-chloro-2-(3-methylmorpholin-4-yl)phenyl]prop-2-enoic acid
CID 114858153
3-[4-(3,3-dimethylmorpholin-4-yl)phenyl]prop-2-enoic acid
CID 61433056
(3R)-4-(4-bromophenyl)-3-methylmorpholine
CID 134252905
[4-(3-methylmorpholin-4-yl)phenyl]methanol
CID 43542363
3-[4-(2-methyl-3-oxopiperazin-1-yl)phenyl]prop-2-enoic acid
CID 77000657
(E)-3-[6-(3-ethylmorpholin-4-yl)-3-pyridinyl]prop-2-enoic acid
CID 80633925
(3R)-3-methyl-4-(4-propan-2-ylphenyl)morpholine
CID 159859057
3-methyl-4-(4-propan-2-ylphenyl)morpholine
CID 155453612
3-[4-[(3-ethylmorpholin-4-yl)methyl]phenyl]prop-2-enoic acid
CID 76909426

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(3-methylmorpholin-4-yl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(3-methylmorpholin-4-yl)phenyl]prop-2-enoic acid (CID 43542460) is (E)-3-[4-(3-methylmorpholin-4-yl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(3-methylmorpholin-4-yl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(3-methylmorpholin-4-yl)phenyl]prop-2-enoic acid is CC1COCCN1c1ccc(/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-3-[4-(3-methylmorpholin-4-yl)phenyl]prop-2-enoic acid?
The InChIKey is GUXGHLZKMNZKHY-QPJJXVBHSA-N. The full InChI is InChI=1S/C14H17NO3/c1-11-10-18-9-8-15(11)13-5-2-12(3-6-13)4-7-14(16)17/h2-7,11H,8-10H2,1H3,(H,16,17)/b7-4+.
What are the key properties of (E)-3-[4-(3-methylmorpholin-4-yl)phenyl]prop-2-enoic acid?
(E)-3-[4-(3-methylmorpholin-4-yl)phenyl]prop-2-enoic acid has a molecular weight of 247.29 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(3-methylmorpholin-4-yl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 43542460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).