methyl 3-(4-aminophenyl)-3-(oxane-4-carbonylamino)propanoate

C16H22N2O4 — CID 57084051

IUPACmethyl 3-(4-aminophenyl)-3-(oxane-4-carbonylamino)propanoate
SMILESCOC(=O)CC(NC(=O)C1CCOCC1)c1ccc(N)cc1
InChIInChI=1S/C16H22N2O4/c1-21-15(19)10-14(11-2-4-13(17)5-3-11)18-16(20)12-6-8-22-9-7-12/h2-5,12,14H,6-10,17H2,1H3,(H,18,20)
InChIKeyFQESZJIMKFHQRM-UHFFFAOYSA-N
MW306.36 g/mol
LogP1.42
Rot. Bonds5

About methyl 3-(4-aminophenyl)-3-(oxane-4-carbonylamino)propanoate

methyl 3-(4-aminophenyl)-3-(oxane-4-carbonylamino)propanoate (PubChem CID 57084051) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is methyl 3-(4-aminophenyl)-3-(oxane-4-carbonylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-(4-aminophenyl)-3-(oxane-4-carbonylamino)propanoate
PubChem CID57084051
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Namemethyl 3-(4-aminophenyl)-3-(oxane-4-carbonylamino)propanoate
SMILESCOC(=O)CC(NC(=O)C1CCOCC1)c1ccc(N)cc1
InChIInChI=1S/C16H22N2O4/c1-21-15(19)10-14(11-2-4-13(17)5-3-11)18-16(20)12-6-8-22-9-7-12/h2-5,12,14H,6-10,17H2,1H3,(H,18,20)
InChIKeyFQESZJIMKFHQRM-UHFFFAOYSA-N
XLogP1.42
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(4-bromophenyl)-3-(oxane-4-carbonylamino)propanoate
CID 51256962
methyl (3R)-3-acetamido-3-(4-aminophenyl)propanoate
CID 54419413
3-(4-tert-butylphenyl)-3-(oxane-4-carbonylamino)propanoic acid
CID 119209982
methyl (3R)-3-(1,3-benzodioxol-5-yl)-3-(cyclopropanecarbonylamino)propanoate
CID 40567363
ethyl (3S)-3-(oxolane-3-carbonylamino)-3-phenylpropanoate
CID 58782549
N-[(1S)-1-phenylbutyl]oxane-4-carboxamide
CID 95203312
methyl (3R)-3-(4-chlorophenyl)-3-[[(1R)-cyclohex-3-ene-1-carbonyl]amino]propanoate
CID 30794184
methyl 3-(4-tert-butylphenyl)-3-(piperidine-3-carbonylamino)propanoate
CID 119331976
(3R)-3-(4-fluorophenyl)-3-[[(3R)-oxolane-3-carbonyl]amino]propanoic acid
CID 124704267
methyl (3R)-3-(4-methylsulfanylphenyl)-3-[[(2S)-oxolane-2-carbonyl]amino]propanoate
CID 95304839
4-(oxane-4-carbonylamino)-4-phenylbutanoic acid
CID 60825347
methyl 3-[(2-methylcyclopropanecarbonyl)amino]-3-(4-methylphenyl)propanoate
CID 42920466

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-aminophenyl)-3-(oxane-4-carbonylamino)propanoate?
The IUPAC name of methyl 3-(4-aminophenyl)-3-(oxane-4-carbonylamino)propanoate (CID 57084051) is methyl 3-(4-aminophenyl)-3-(oxane-4-carbonylamino)propanoate.
What is the SMILES notation for methyl 3-(4-aminophenyl)-3-(oxane-4-carbonylamino)propanoate?
The canonical SMILES for methyl 3-(4-aminophenyl)-3-(oxane-4-carbonylamino)propanoate is COC(=O)CC(NC(=O)C1CCOCC1)c1ccc(N)cc1.
What is the InChIKey of methyl 3-(4-aminophenyl)-3-(oxane-4-carbonylamino)propanoate?
The InChIKey is FQESZJIMKFHQRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-21-15(19)10-14(11-2-4-13(17)5-3-11)18-16(20)12-6-8-22-9-7-12/h2-5,12,14H,6-10,17H2,1H3,(H,18,20).
What are the key properties of methyl 3-(4-aminophenyl)-3-(oxane-4-carbonylamino)propanoate?
methyl 3-(4-aminophenyl)-3-(oxane-4-carbonylamino)propanoate has a molecular weight of 306.36 g/mol, XLogP of 1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-aminophenyl)-3-(oxane-4-carbonylamino)propanoate is sourced from PubChem (CID 57084051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).