cyclopropylmethyl 4-(prop-2-enoylamino)benzoate

C14H15NO3 — CID 166403261

IUPACcyclopropylmethyl 4-(prop-2-enoylamino)benzoate
SMILESC=CC(=O)Nc1ccc(C(=O)OCC2CC2)cc1
InChIInChI=1S/C14H15NO3/c1-2-13(16)15-12-7-5-11(6-8-12)14(17)18-9-10-3-4-10/h2,5-8,10H,1,3-4,9H2,(H,15,16)
InChIKeyVRUJMUDTSKHKFP-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.38
Rot. Bonds5

About cyclopropylmethyl 4-(prop-2-enoylamino)benzoate

cyclopropylmethyl 4-(prop-2-enoylamino)benzoate (PubChem CID 166403261) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is cyclopropylmethyl 4-(prop-2-enoylamino)benzoate.

Molecular Properties

Compound Namecyclopropylmethyl 4-(prop-2-enoylamino)benzoate
PubChem CID166403261
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Namecyclopropylmethyl 4-(prop-2-enoylamino)benzoate
SMILESC=CC(=O)Nc1ccc(C(=O)OCC2CC2)cc1
InChIInChI=1S/C14H15NO3/c1-2-13(16)15-12-7-5-11(6-8-12)14(17)18-9-10-3-4-10/h2,5-8,10H,1,3-4,9H2,(H,15,16)
InChIKeyVRUJMUDTSKHKFP-UHFFFAOYSA-N
XLogP2.38
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

pyridin-4-ylmethyl 4-(prop-2-enoylamino)benzoate
CID 166404376
[amino-[4-(prop-2-enoylamino)phenyl]methylidene]azanium
CID 137274434
[4-[(4-fluorobenzoyl)oxymethyl]cyclohexyl]methyl 4-fluorobenzoate
CID 59172643
1-O-(cyclopropylmethyl) 4-O-(oxiran-2-ylmethyl) benzene-1,4-dicarboxylate
CID 165037317
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(prop-2-enoylamino)benzoate
CID 118216332
(2,3,4,5,6-pentafluorophenyl) 4-(prop-2-enoylamino)benzoate
CID 71412819
[4-(prop-2-enoylamino)phenyl]mercury
CID 67534138
[4-(methoxymethyl)cyclohexyl]methyl 4-acetylbenzoate
CID 59950478
4-O-[2-[4-[(4-ethylcyclohexyl)methoxycarbonyl]benzoyl]oxyethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 54349547
N-[4-(aminomethyl)phenyl]prop-2-enamide
CID 82503451
N-(2-cyclohexyloxyethyl)-4-(prop-2-enoylamino)benzamide
CID 166409112
[4-(naphthalene-2-carbonyloxymethyl)cyclohexyl]methyl naphthalene-2-carboxylate
CID 59172646

Frequently Asked Questions

What is the IUPAC name of cyclopropylmethyl 4-(prop-2-enoylamino)benzoate?
The IUPAC name of cyclopropylmethyl 4-(prop-2-enoylamino)benzoate (CID 166403261) is cyclopropylmethyl 4-(prop-2-enoylamino)benzoate.
What is the SMILES notation for cyclopropylmethyl 4-(prop-2-enoylamino)benzoate?
The canonical SMILES for cyclopropylmethyl 4-(prop-2-enoylamino)benzoate is C=CC(=O)Nc1ccc(C(=O)OCC2CC2)cc1.
What is the InChIKey of cyclopropylmethyl 4-(prop-2-enoylamino)benzoate?
The InChIKey is VRUJMUDTSKHKFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c1-2-13(16)15-12-7-5-11(6-8-12)14(17)18-9-10-3-4-10/h2,5-8,10H,1,3-4,9H2,(H,15,16).
What are the key properties of cyclopropylmethyl 4-(prop-2-enoylamino)benzoate?
cyclopropylmethyl 4-(prop-2-enoylamino)benzoate has a molecular weight of 245.28 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropylmethyl 4-(prop-2-enoylamino)benzoate is sourced from PubChem (CID 166403261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).