[(2R)-but-3-en-2-yl] 4-(cyclopropylcarbamoyl)benzoate

C15H17NO3 — CID 99824050

IUPAC[(2R)-but-3-en-2-yl] 4-(cyclopropylcarbamoyl)benzoate
SMILESC=C[C@@H](C)OC(=O)c1ccc(C(=O)NC2CC2)cc1
InChIInChI=1S/C15H17NO3/c1-3-10(2)19-15(18)12-6-4-11(5-7-12)14(17)16-13-8-9-13/h3-7,10,13H,1,8-9H2,2H3,(H,16,17)/t10-/m1/s1
InChIKeyBDXHUPIEDAGUJY-SNVBAGLBSA-N
MW259.31 g/mol
LogP2.31
Rot. Bonds5

About [(2R)-but-3-en-2-yl] 4-(cyclopropylcarbamoyl)benzoate

[(2R)-but-3-en-2-yl] 4-(cyclopropylcarbamoyl)benzoate (PubChem CID 99824050) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is [(2R)-but-3-en-2-yl] 4-(cyclopropylcarbamoyl)benzoate.

Molecular Properties

Compound Name[(2R)-but-3-en-2-yl] 4-(cyclopropylcarbamoyl)benzoate
PubChem CID99824050
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name[(2R)-but-3-en-2-yl] 4-(cyclopropylcarbamoyl)benzoate
SMILESC=C[C@@H](C)OC(=O)c1ccc(C(=O)NC2CC2)cc1
InChIInChI=1S/C15H17NO3/c1-3-10(2)19-15(18)12-6-4-11(5-7-12)14(17)16-13-8-9-13/h3-7,10,13H,1,8-9H2,2H3,(H,16,17)/t10-/m1/s1
InChIKeyBDXHUPIEDAGUJY-SNVBAGLBSA-N
XLogP2.31
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-but-3-en-2-yloxycarbonylbenzoic acid
CID 54316715
but-3-en-2-yl 4-ethenylbenzoate
CID 171922207
4-propan-2-yl-N-[4-[(4-propan-2-ylbenzoyl)amino]cyclohexyl]benzamide
CID 1001424
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-aminobenzoate
CID 7781150
2-[4-(cyclopropylcarbamoyl)phenoxy]propanoic acid
CID 82021009
propan-2-yl 4-(cyclopropylcarbamothioylamino)benzoate
CID 8654514
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 7507003
N-cyclopropyl-4-(methylamino)benzamide
CID 62170956
N-cyclopropyl-4-(2,2-dimethoxyethylamino)benzamide
CID 63698290
N-cyclopropyl-4-(cyclopropylcarbamoylamino)benzamide
CID 17180568
N-[4-(2-methylpropyl)cyclohexyl]benzamide
CID 165058594
N-cyclopropyl-4-(propan-2-ylsulfinylamino)benzamide
CID 71168832

Frequently Asked Questions

What is the IUPAC name of [(2R)-but-3-en-2-yl] 4-(cyclopropylcarbamoyl)benzoate?
The IUPAC name of [(2R)-but-3-en-2-yl] 4-(cyclopropylcarbamoyl)benzoate (CID 99824050) is [(2R)-but-3-en-2-yl] 4-(cyclopropylcarbamoyl)benzoate.
What is the SMILES notation for [(2R)-but-3-en-2-yl] 4-(cyclopropylcarbamoyl)benzoate?
The canonical SMILES for [(2R)-but-3-en-2-yl] 4-(cyclopropylcarbamoyl)benzoate is C=C[C@@H](C)OC(=O)c1ccc(C(=O)NC2CC2)cc1.
What is the InChIKey of [(2R)-but-3-en-2-yl] 4-(cyclopropylcarbamoyl)benzoate?
The InChIKey is BDXHUPIEDAGUJY-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H17NO3/c1-3-10(2)19-15(18)12-6-4-11(5-7-12)14(17)16-13-8-9-13/h3-7,10,13H,1,8-9H2,2H3,(H,16,17)/t10-/m1/s1.
What are the key properties of [(2R)-but-3-en-2-yl] 4-(cyclopropylcarbamoyl)benzoate?
[(2R)-but-3-en-2-yl] 4-(cyclopropylcarbamoyl)benzoate has a molecular weight of 259.31 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-but-3-en-2-yl] 4-(cyclopropylcarbamoyl)benzoate is sourced from PubChem (CID 99824050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).