methyl 4-[4-[[(3S)-oxan-3-yl]carbamoylamino]phenoxy]butanoate

C17H24N2O5 — CID 95624318

IUPACmethyl 4-[4-[[(3S)-oxan-3-yl]carbamoylamino]phenoxy]butanoate
SMILESCOC(=O)CCCOc1ccc(NC(=O)N[C@H]2CCCOC2)cc1
InChIInChI=1S/C17H24N2O5/c1-22-16(20)5-3-11-24-15-8-6-13(7-9-15)18-17(21)19-14-4-2-10-23-12-14/h6-9,14H,2-5,10-12H2,1H3,(H2,18,19,21)/t14-/m0/s1
InChIKeyXSHKTBFYXPQLMD-AWEZNQCLSA-N
MW336.39 g/mol
LogP2.32
Rot. Bonds7

About methyl 4-[4-[[(3S)-oxan-3-yl]carbamoylamino]phenoxy]butanoate

methyl 4-[4-[[(3S)-oxan-3-yl]carbamoylamino]phenoxy]butanoate (PubChem CID 95624318) has the molecular formula C17H24N2O5 and a molecular weight of 336.39 g/mol. Its IUPAC name is methyl 4-[4-[[(3S)-oxan-3-yl]carbamoylamino]phenoxy]butanoate.

Molecular Properties

Compound Namemethyl 4-[4-[[(3S)-oxan-3-yl]carbamoylamino]phenoxy]butanoate
PubChem CID95624318
Molecular FormulaC17H24N2O5
Molecular Weight336.39 g/mol
Exact Mass336.17
IUPAC Namemethyl 4-[4-[[(3S)-oxan-3-yl]carbamoylamino]phenoxy]butanoate
SMILESCOC(=O)CCCOc1ccc(NC(=O)N[C@H]2CCCOC2)cc1
InChIInChI=1S/C17H24N2O5/c1-22-16(20)5-3-11-24-15-8-6-13(7-9-15)18-17(21)19-14-4-2-10-23-12-14/h6-9,14H,2-5,10-12H2,1H3,(H2,18,19,21)/t14-/m0/s1
InChIKeyXSHKTBFYXPQLMD-AWEZNQCLSA-N
XLogP2.32
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[4-[[(3S)-oxan-3-yl]carbamoylamino]phenoxy]butanoate with MolForge

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Related Compounds

1-(4-ethoxyphenyl)-3-(oxolan-3-yl)urea
CID 115758908
1-cycloheptyl-3-[4-(2-methoxyethoxy)phenyl]urea
CID 47033897
1-cyclopentyl-3-(4-propoxyphenyl)urea
CID 110774502
methyl 4-[4-(pyrrolidine-2-carbonylamino)phenoxy]butanoate
CID 119323990
1-cyclopropyl-3-(4-ethoxyphenyl)urea
CID 17264486
methyl 3-[4-(cyclopropylmethylcarbamoylamino)phenoxy]propanoate
CID 49288381
methyl 4-[4-[(3-aminocyclohexanecarbonyl)amino]phenoxy]butanoate
CID 119784190
methyl 4-[4-[(1-aminocyclopropanecarbonyl)amino]phenoxy]butanoate
CID 119784178
1-(6-ethoxy-3-pyridinyl)-3-(oxolan-3-yl)urea
CID 115759514
1-(4-butoxyphenyl)-3-[1-(oxolan-3-yl)pyrazol-4-yl]urea
CID 72719654
2-[4-(cyclopentylcarbamoylamino)phenoxy]acetic acid
CID 63772718
1-[3-(1-hydroxyethyl)phenyl]-3-(oxan-3-yl)urea
CID 63361993

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[[(3S)-oxan-3-yl]carbamoylamino]phenoxy]butanoate?
The IUPAC name of methyl 4-[4-[[(3S)-oxan-3-yl]carbamoylamino]phenoxy]butanoate (CID 95624318) is methyl 4-[4-[[(3S)-oxan-3-yl]carbamoylamino]phenoxy]butanoate.
What is the SMILES notation for methyl 4-[4-[[(3S)-oxan-3-yl]carbamoylamino]phenoxy]butanoate?
The canonical SMILES for methyl 4-[4-[[(3S)-oxan-3-yl]carbamoylamino]phenoxy]butanoate is COC(=O)CCCOc1ccc(NC(=O)N[C@H]2CCCOC2)cc1.
What is the InChIKey of methyl 4-[4-[[(3S)-oxan-3-yl]carbamoylamino]phenoxy]butanoate?
The InChIKey is XSHKTBFYXPQLMD-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H24N2O5/c1-22-16(20)5-3-11-24-15-8-6-13(7-9-15)18-17(21)19-14-4-2-10-23-12-14/h6-9,14H,2-5,10-12H2,1H3,(H2,18,19,21)/t14-/m0/s1.
What are the key properties of methyl 4-[4-[[(3S)-oxan-3-yl]carbamoylamino]phenoxy]butanoate?
methyl 4-[4-[[(3S)-oxan-3-yl]carbamoylamino]phenoxy]butanoate has a molecular weight of 336.39 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[[(3S)-oxan-3-yl]carbamoylamino]phenoxy]butanoate is sourced from PubChem (CID 95624318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).