ethane;methyl 2-formamido-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate

C17H27NO4 — CID 143275907

IUPACethane;methyl 2-formamido-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate
SMILESCC.COC(=O)C(Cc1ccc(OC(C)(C)C)cc1)NC=O
InChIInChI=1S/C15H21NO4.C2H6/c1-15(2,3)20-12-7-5-11(6-8-12)9-13(16-10-17)14(18)19-4;1-2/h5-8,10,13H,9H2,1-4H3,(H,16,17);1-2H3
InChIKeyNMVXJBJFPLSEAZ-UHFFFAOYSA-N
MW309.41 g/mol
LogP2.72
Rot. Bonds6

About ethane;methyl 2-formamido-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate

ethane;methyl 2-formamido-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate (PubChem CID 143275907) has the molecular formula C17H27NO4 and a molecular weight of 309.41 g/mol. Its IUPAC name is ethane;methyl 2-formamido-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate.

Molecular Properties

Compound Nameethane;methyl 2-formamido-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate
PubChem CID143275907
Molecular FormulaC17H27NO4
Molecular Weight309.41 g/mol
Exact Mass309.19
IUPAC Nameethane;methyl 2-formamido-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate
SMILESCC.COC(=O)C(Cc1ccc(OC(C)(C)C)cc1)NC=O
InChIInChI=1S/C15H21NO4.C2H6/c1-15(2,3)20-12-7-5-11(6-8-12)9-13(16-10-17)14(18)19-4;1-2/h5-8,10,13H,9H2,1-4H3,(H,16,17);1-2H3
InChIKeyNMVXJBJFPLSEAZ-UHFFFAOYSA-N
XLogP2.72
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-formamido-N-(hydroxymethyl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide
CID 20810352
methyl 3-(4-butoxyphenyl)-2-formamidopropanoate
CID 90060303
methyl 2-formamido-3-phenylpropanoate
CID 595529
methyl 2-formamido-3-(4-pyrrol-1-ylphenyl)propanoate
CID 13021406
[4-(3-amino-2-formamido-3-oxopropyl)phenyl] tert-butyl carbonate
CID 142107027
2-(methoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 174445019
(3Z,5Z)-2,5-dimethylhepta-1,3,5-triene;ethane;methyl 3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(propanoylamino)propanoate;2-methylpropane
CID 143872564
acetamide;2-(tert-butylamino)-N-[1-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]propanamide;ethane;formic acid;N-methylformamide
CID 144805741
(2S)-2-(ethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 142706583
oxalic acid;prop-2-enyl (2S)-2-(hydroxyamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate
CID 46867573
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 7017901
methyl 2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]heptanoate
CID 91156826

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-formamido-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate?
The IUPAC name of ethane;methyl 2-formamido-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate (CID 143275907) is ethane;methyl 2-formamido-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate.
What is the SMILES notation for ethane;methyl 2-formamido-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate?
The canonical SMILES for ethane;methyl 2-formamido-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate is CC.COC(=O)C(Cc1ccc(OC(C)(C)C)cc1)NC=O.
What is the InChIKey of ethane;methyl 2-formamido-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate?
The InChIKey is NMVXJBJFPLSEAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4.C2H6/c1-15(2,3)20-12-7-5-11(6-8-12)9-13(16-10-17)14(18)19-4;1-2/h5-8,10,13H,9H2,1-4H3,(H,16,17);1-2H3.
What are the key properties of ethane;methyl 2-formamido-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate?
ethane;methyl 2-formamido-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate has a molecular weight of 309.41 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-formamido-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate is sourced from PubChem (CID 143275907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).