methyl 4-[1-(ethoxycarbonylamino)propan-2-yl]benzoate

C14H19NO4 — CID 71252299

IUPACmethyl 4-[1-(ethoxycarbonylamino)propan-2-yl]benzoate
SMILESCCOC(=O)NCC(C)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C14H19NO4/c1-4-19-14(17)15-9-10(2)11-5-7-12(8-6-11)13(16)18-3/h5-8,10H,4,9H2,1-3H3,(H,15,17)
InChIKeyOBJJNRILKYPUEE-UHFFFAOYSA-N
MW265.31 g/mol
LogP2.32
Rot. Bonds5

About methyl 4-[1-(ethoxycarbonylamino)propan-2-yl]benzoate

methyl 4-[1-(ethoxycarbonylamino)propan-2-yl]benzoate (PubChem CID 71252299) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is methyl 4-[1-(ethoxycarbonylamino)propan-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-(ethoxycarbonylamino)propan-2-yl]benzoate
PubChem CID71252299
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Namemethyl 4-[1-(ethoxycarbonylamino)propan-2-yl]benzoate
SMILESCCOC(=O)NCC(C)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C14H19NO4/c1-4-19-14(17)15-9-10(2)11-5-7-12(8-6-11)13(16)18-3/h5-8,10H,4,9H2,1-3H3,(H,15,17)
InChIKeyOBJJNRILKYPUEE-UHFFFAOYSA-N
XLogP2.32
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[(2S)-1-acetyloxypropan-2-yl]benzoate
CID 10376814
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methyl 4-[(1S)-1-amino-3-ethoxy-3-oxopropyl]benzoate;hydrochloride
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methanol;methyl 4-[(1S)-1-aminoethyl]benzoate
CID 143623617
methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]benzoate
CID 139368736
methyl 4-[1-(ethylamino)ethyl]benzoate
CID 170764116
ethyl 4-[[2-(ethoxycarbonylamino)acetyl]amino]benzoate
CID 113000796
methyl 4-[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethoxy]benzoate
CID 7667328
methyl 4-[1-(4-aminophenyl)ethyl]benzoate
CID 175023577
methyl 4-[(1R)-1,2-diaminoethyl]benzoate
CID 66516439
amino 4-butan-2-ylbenzoate
CID 89484351
methyl 4-[(1S)-2-amino-1-hydroxyethyl]benzoate
CID 94590796

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-(ethoxycarbonylamino)propan-2-yl]benzoate?
The IUPAC name of methyl 4-[1-(ethoxycarbonylamino)propan-2-yl]benzoate (CID 71252299) is methyl 4-[1-(ethoxycarbonylamino)propan-2-yl]benzoate.
What is the SMILES notation for methyl 4-[1-(ethoxycarbonylamino)propan-2-yl]benzoate?
The canonical SMILES for methyl 4-[1-(ethoxycarbonylamino)propan-2-yl]benzoate is CCOC(=O)NCC(C)c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[1-(ethoxycarbonylamino)propan-2-yl]benzoate?
The InChIKey is OBJJNRILKYPUEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-4-19-14(17)15-9-10(2)11-5-7-12(8-6-11)13(16)18-3/h5-8,10H,4,9H2,1-3H3,(H,15,17).
What are the key properties of methyl 4-[1-(ethoxycarbonylamino)propan-2-yl]benzoate?
methyl 4-[1-(ethoxycarbonylamino)propan-2-yl]benzoate has a molecular weight of 265.31 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-(ethoxycarbonylamino)propan-2-yl]benzoate is sourced from PubChem (CID 71252299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).