methyl 3-(4-butoxyphenyl)-2-formamidopropanoate

C15H21NO4 — CID 90060303

IUPACmethyl 3-(4-butoxyphenyl)-2-formamidopropanoate
SMILESCCCCOc1ccc(CC(NC=O)C(=O)OC)cc1
InChIInChI=1S/C15H21NO4/c1-3-4-9-20-13-7-5-12(6-8-13)10-14(16-11-17)15(18)19-2/h5-8,11,14H,3-4,9-10H2,1-2H3,(H,16,17)
InChIKeyKRQNQEMMMBCAEX-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.70
Rot. Bonds9

About methyl 3-(4-butoxyphenyl)-2-formamidopropanoate

methyl 3-(4-butoxyphenyl)-2-formamidopropanoate (PubChem CID 90060303) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is methyl 3-(4-butoxyphenyl)-2-formamidopropanoate.

Molecular Properties

Compound Namemethyl 3-(4-butoxyphenyl)-2-formamidopropanoate
PubChem CID90060303
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Namemethyl 3-(4-butoxyphenyl)-2-formamidopropanoate
SMILESCCCCOc1ccc(CC(NC=O)C(=O)OC)cc1
InChIInChI=1S/C15H21NO4/c1-3-4-9-20-13-7-5-12(6-8-13)10-14(16-11-17)15(18)19-2/h5-8,11,14H,3-4,9-10H2,1-2H3,(H,16,17)
InChIKeyKRQNQEMMMBCAEX-UHFFFAOYSA-N
XLogP1.70
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;methyl 2-formamido-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate
CID 143275907
methyl 2-formamido-3-phenylpropanoate
CID 595529
(3R)-4-(4-butoxyphenyl)-3-hydrazinylbutan-2-one
CID 71196039
methyl (2S)-3-(4-butoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 68523256
propyl (2S)-2-formamido-3-(4-hydroxyphenyl)propanoate
CID 14214037
tert-butyl (E,2S)-2-(2-methoxyethyl)-12-oxononadec-4-enoate;methyl (2S)-3-(4-butoxyphenyl)-2-formamidopropanoate
CID 144573626
methyl (2S)-3-[4-(6-aminohexoxy)phenyl]-2-(butylsulfonylamino)propanoate
CID 10070417
methyl 2-formamido-3-(4-pyrrol-1-ylphenyl)propanoate
CID 13021406
ethyl (2S)-2-formamido-3-phenylpropanoate
CID 10198363
methyl (2R)-3-(4-butoxyphenyl)-2-methylsulfonyloxypropanoate
CID 175793300
ethyl 2-formamido-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate
CID 139706656
methyl (2S)-3-[4-(3-aminooxypropoxy)phenyl]-2-methylpropanoate
CID 59873641

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-butoxyphenyl)-2-formamidopropanoate?
The IUPAC name of methyl 3-(4-butoxyphenyl)-2-formamidopropanoate (CID 90060303) is methyl 3-(4-butoxyphenyl)-2-formamidopropanoate.
What is the SMILES notation for methyl 3-(4-butoxyphenyl)-2-formamidopropanoate?
The canonical SMILES for methyl 3-(4-butoxyphenyl)-2-formamidopropanoate is CCCCOc1ccc(CC(NC=O)C(=O)OC)cc1.
What is the InChIKey of methyl 3-(4-butoxyphenyl)-2-formamidopropanoate?
The InChIKey is KRQNQEMMMBCAEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-3-4-9-20-13-7-5-12(6-8-13)10-14(16-11-17)15(18)19-2/h5-8,11,14H,3-4,9-10H2,1-2H3,(H,16,17).
What are the key properties of methyl 3-(4-butoxyphenyl)-2-formamidopropanoate?
methyl 3-(4-butoxyphenyl)-2-formamidopropanoate has a molecular weight of 279.34 g/mol, XLogP of 1.70, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-butoxyphenyl)-2-formamidopropanoate is sourced from PubChem (CID 90060303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).