(E)-3-[4-[(4-amino-3-methyloxolane-3-carbonyl)amino]phenyl]prop-2-enoic acid

C15H18N2O4 — CID 115342275

IUPAC(E)-3-[4-[(4-amino-3-methyloxolane-3-carbonyl)amino]phenyl]prop-2-enoic acid
SMILESCC1(C(=O)Nc2ccc(/C=C/C(=O)O)cc2)COCC1N
InChIInChI=1S/C15H18N2O4/c1-15(9-21-8-12(15)16)14(20)17-11-5-2-10(3-6-11)4-7-13(18)19/h2-7,12H,8-9,16H2,1H3,(H,17,20)(H,18,19)/b7-4+
InChIKeyOYRNUSVBDXEFOV-QPJJXVBHSA-N
MW290.32 g/mol
LogP1.09
Rot. Bonds4

About (E)-3-[4-[(4-amino-3-methyloxolane-3-carbonyl)amino]phenyl]prop-2-enoic acid

(E)-3-[4-[(4-amino-3-methyloxolane-3-carbonyl)amino]phenyl]prop-2-enoic acid (PubChem CID 115342275) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is (E)-3-[4-[(4-amino-3-methyloxolane-3-carbonyl)amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(4-amino-3-methyloxolane-3-carbonyl)amino]phenyl]prop-2-enoic acid
PubChem CID115342275
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name(E)-3-[4-[(4-amino-3-methyloxolane-3-carbonyl)amino]phenyl]prop-2-enoic acid
SMILESCC1(C(=O)Nc2ccc(/C=C/C(=O)O)cc2)COCC1N
InChIInChI=1S/C15H18N2O4/c1-15(9-21-8-12(15)16)14(20)17-11-5-2-10(3-6-11)4-7-13(18)19/h2-7,12H,8-9,16H2,1H3,(H,17,20)(H,18,19)/b7-4+
InChIKeyOYRNUSVBDXEFOV-QPJJXVBHSA-N
XLogP1.09
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-[(5-amino-1,3-dioxane-5-carbonyl)amino]phenyl]prop-2-enoic acid
CID 21105274
4-[(4-amino-3-methyloxolane-3-carbonyl)amino]-2-methoxybenzoic acid
CID 107208126
4-amino-N-(3-carbamoyl-4-fluorophenyl)-3-methyloxolane-3-carboxamide
CID 66248653
(E)-3-[4-[[1-(aminomethyl)cyclopropanecarbonyl]amino]phenyl]prop-2-enoic acid
CID 115453602
4-amino-N-(4-chloro-3-cyanophenyl)-3-methyloxolane-3-carboxamide
CID 66248652
4-amino-3-methyl-N-[3-(sulfamoylamino)phenyl]oxolane-3-carboxamide
CID 66250424
4-amino-N-(4-chloro-3-nitrophenyl)-3-methyloxolane-3-carboxamide
CID 66250811
(E)-3-[4-[(3-methylpyrrolidine-3-carbonyl)amino]phenyl]prop-2-enoic acid
CID 115342383
3-[4-(carbamoylamino)phenyl]prop-2-enoic acid
CID 54391419
2-[4-[(4-amino-3-methyloxolane-3-carbonyl)amino]pyrazol-1-yl]acetic acid
CID 66264017
4-amino-N-[3-(2-methoxyethoxy)phenyl]-3-methyloxolane-3-carboxamide
CID 66250431
4-amino-N-(1-ethylpyrazol-4-yl)-3-methyloxolane-3-carboxamide
CID 66249426

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(4-amino-3-methyloxolane-3-carbonyl)amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(4-amino-3-methyloxolane-3-carbonyl)amino]phenyl]prop-2-enoic acid (CID 115342275) is (E)-3-[4-[(4-amino-3-methyloxolane-3-carbonyl)amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(4-amino-3-methyloxolane-3-carbonyl)amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(4-amino-3-methyloxolane-3-carbonyl)amino]phenyl]prop-2-enoic acid is CC1(C(=O)Nc2ccc(/C=C/C(=O)O)cc2)COCC1N.
What is the InChIKey of (E)-3-[4-[(4-amino-3-methyloxolane-3-carbonyl)amino]phenyl]prop-2-enoic acid?
The InChIKey is OYRNUSVBDXEFOV-QPJJXVBHSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-15(9-21-8-12(15)16)14(20)17-11-5-2-10(3-6-11)4-7-13(18)19/h2-7,12H,8-9,16H2,1H3,(H,17,20)(H,18,19)/b7-4+.
What are the key properties of (E)-3-[4-[(4-amino-3-methyloxolane-3-carbonyl)amino]phenyl]prop-2-enoic acid?
(E)-3-[4-[(4-amino-3-methyloxolane-3-carbonyl)amino]phenyl]prop-2-enoic acid has a molecular weight of 290.32 g/mol, XLogP of 1.09, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(4-amino-3-methyloxolane-3-carbonyl)amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 115342275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).