(E)-3-[3-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid

C14H15NO4 — CID 29018379

IUPAC(E)-3-[3-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(OCC(=O)NC2CC2)c1
InChIInChI=1S/C14H15NO4/c16-13(15-11-5-6-11)9-19-12-3-1-2-10(8-12)4-7-14(17)18/h1-4,7-8,11H,5-6,9H2,(H,15,16)(H,17,18)/b7-4+
InChIKeyXIDXWTVLMNJTTO-QPJJXVBHSA-N
MW261.28 g/mol
LogP1.44
Rot. Bonds6

About (E)-3-[3-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid

(E)-3-[3-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid (PubChem CID 29018379) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is (E)-3-[3-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid
PubChem CID29018379
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Name(E)-3-[3-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(OCC(=O)NC2CC2)c1
InChIInChI=1S/C14H15NO4/c16-13(15-11-5-6-11)9-19-12-3-1-2-10(8-12)4-7-14(17)18/h1-4,7-8,11H,5-6,9H2,(H,15,16)(H,17,18)/b7-4+
InChIKeyXIDXWTVLMNJTTO-QPJJXVBHSA-N
XLogP1.44
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.44
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

N-(4-hydroxycyclohexyl)-2-(3-methylphenoxy)acetamide
CID 17453727
(E)-3-[3-[2-[cyclopropyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid
CID 109375428
2-(3-methylphenoxy)-N-piperidin-4-ylacetamide;hydrochloride
CID 119388822
(E)-3-[3-(cyclopropylcarbamoyl)phenyl]prop-2-enoic acid
CID 94231046
3-(3-prop-2-enoxyphenyl)prop-2-enoic acid
CID 74580611
4-[[2-(3-chlorophenoxy)acetyl]amino]cyclohexane-1-carboxylic acid
CID 60810176
[2-(cyclopropylamino)-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7883164
2-(3-acetylphenoxy)-N-cyclohexylacetamide
CID 2708999
N-cyclopropyl-2-(3-nitrophenoxy)acetamide
CID 7865440
2-(3-chlorophenoxy)-N-(4-hydroxycyclohexyl)acetamide
CID 43388716
2-[3-(2-aminoethyl)phenoxy]-N-cyclopropylacetamide
CID 54930762
N-cyclopropyl-3-(3-methoxyphenyl)prop-2-enamide
CID 78488507

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid (CID 29018379) is (E)-3-[3-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cccc(OCC(=O)NC2CC2)c1.
What is the InChIKey of (E)-3-[3-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid?
The InChIKey is XIDXWTVLMNJTTO-QPJJXVBHSA-N. The full InChI is InChI=1S/C14H15NO4/c16-13(15-11-5-6-11)9-19-12-3-1-2-10(8-12)4-7-14(17)18/h1-4,7-8,11H,5-6,9H2,(H,15,16)(H,17,18)/b7-4+.
What are the key properties of (E)-3-[3-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid?
(E)-3-[3-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid has a molecular weight of 261.28 g/mol, XLogP of 1.44, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 29018379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).