1-(2-methylprop-2-enoylamino)propan-2-yl benzoate

C14H17NO3 — CID 152756749

IUPAC1-(2-methylprop-2-enoylamino)propan-2-yl benzoate
SMILESC=C(C)C(=O)NCC(C)OC(=O)c1ccccc1
InChIInChI=1S/C14H17NO3/c1-10(2)13(16)15-9-11(3)18-14(17)12-7-5-4-6-8-12/h4-8,11H,1,9H2,2-3H3,(H,15,16)
InChIKeyBIGQQZWNAHFPDM-UHFFFAOYSA-N
MW247.29 g/mol
LogP1.92
Rot. Bonds5

About 1-(2-methylprop-2-enoylamino)propan-2-yl benzoate

1-(2-methylprop-2-enoylamino)propan-2-yl benzoate (PubChem CID 152756749) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 1-(2-methylprop-2-enoylamino)propan-2-yl benzoate.

Molecular Properties

Compound Name1-(2-methylprop-2-enoylamino)propan-2-yl benzoate
PubChem CID152756749
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name1-(2-methylprop-2-enoylamino)propan-2-yl benzoate
SMILESC=C(C)C(=O)NCC(C)OC(=O)c1ccccc1
InChIInChI=1S/C14H17NO3/c1-10(2)13(16)15-9-11(3)18-14(17)12-7-5-4-6-8-12/h4-8,11H,1,9H2,2-3H3,(H,15,16)
InChIKeyBIGQQZWNAHFPDM-UHFFFAOYSA-N
XLogP1.92
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.92
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

[(2S)-pentan-2-yl] benzoate
CID 101019298
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[(2S,3S,4S)-3,4-dideuterio-5-oxohexan-2-yl] benzoate
CID 10082275
[(2R)-3,4-dideuterio-5-oxohexan-2-yl] benzoate
CID 10013804
[(2R)-1-(cyclohexylamino)propan-2-yl] benzoate
CID 57202485
1-benzoylperoxypropan-2-yl benzoate
CID 175513779
1-(2-methylpropanoyloxy)propan-2-yl benzoate
CID 142753435
1-phenoxypropan-2-yl benzoate
CID 59854364
4,4-dimethoxybutan-2-yl benzoate
CID 10657559
4-(ethylamino)pentan-2-yl benzoate
CID 90020670
6-benzamidohexan-2-yl benzoate
CID 67531968

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylprop-2-enoylamino)propan-2-yl benzoate?
The IUPAC name of 1-(2-methylprop-2-enoylamino)propan-2-yl benzoate (CID 152756749) is 1-(2-methylprop-2-enoylamino)propan-2-yl benzoate.
What is the SMILES notation for 1-(2-methylprop-2-enoylamino)propan-2-yl benzoate?
The canonical SMILES for 1-(2-methylprop-2-enoylamino)propan-2-yl benzoate is C=C(C)C(=O)NCC(C)OC(=O)c1ccccc1.
What is the InChIKey of 1-(2-methylprop-2-enoylamino)propan-2-yl benzoate?
The InChIKey is BIGQQZWNAHFPDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-10(2)13(16)15-9-11(3)18-14(17)12-7-5-4-6-8-12/h4-8,11H,1,9H2,2-3H3,(H,15,16).
What are the key properties of 1-(2-methylprop-2-enoylamino)propan-2-yl benzoate?
1-(2-methylprop-2-enoylamino)propan-2-yl benzoate has a molecular weight of 247.29 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylprop-2-enoylamino)propan-2-yl benzoate is sourced from PubChem (CID 152756749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).