methyl 3-[[2-[4-(2-methylpropoxy)phenyl]acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]propanoate

C21H31NO5 — CID 95769595

IUPACmethyl 3-[[2-[4-(2-methylpropoxy)phenyl]acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]propanoate
SMILESCOC(=O)CCN(C[C@H]1CCCO1)C(=O)Cc1ccc(OCC(C)C)cc1
InChIInChI=1S/C21H31NO5/c1-16(2)15-27-18-8-6-17(7-9-18)13-20(23)22(11-10-21(24)25-3)14-19-5-4-12-26-19/h6-9,16,19H,4-5,10-15H2,1-3H3/t19-/m1/s1
InChIKeySWFRIPCFDWVEDB-LJQANCHMSA-N
MW377.48 g/mol
LogP2.83
Rot. Bonds10

About methyl 3-[[2-[4-(2-methylpropoxy)phenyl]acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]propanoate

methyl 3-[[2-[4-(2-methylpropoxy)phenyl]acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]propanoate (PubChem CID 95769595) has the molecular formula C21H31NO5 and a molecular weight of 377.48 g/mol. Its IUPAC name is methyl 3-[[2-[4-(2-methylpropoxy)phenyl]acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[2-[4-(2-methylpropoxy)phenyl]acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]propanoate
PubChem CID95769595
Molecular FormulaC21H31NO5
Molecular Weight377.48 g/mol
Exact Mass377.22
IUPAC Namemethyl 3-[[2-[4-(2-methylpropoxy)phenyl]acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]propanoate
SMILESCOC(=O)CCN(C[C@H]1CCCO1)C(=O)Cc1ccc(OCC(C)C)cc1
InChIInChI=1S/C21H31NO5/c1-16(2)15-27-18-8-6-17(7-9-18)13-20(23)22(11-10-21(24)25-3)14-19-5-4-12-26-19/h6-9,16,19H,4-5,10-15H2,1-3H3/t19-/m1/s1
InChIKeySWFRIPCFDWVEDB-LJQANCHMSA-N
XLogP2.83
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[2-[4-(2-methylpropoxy)phenyl]acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]propanoate with MolForge

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Related Compounds

methyl 3-[[2-(3,4-dimethoxyphenyl)acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoate
CID 95769596
methyl 3-[3,3-dimethylbutanoyl(oxolan-2-ylmethyl)amino]propanoate
CID 78964270
methyl 3-[oxolan-2-ylmethyl(phenylmethoxycarbonyl)amino]propanoate
CID 78964120
methyl 3-[2-methylpropyl(oxolan-2-ylmethyl)amino]propanoate
CID 60606291
methyl 3-[oxolan-2-ylmethyl(propan-2-yl)amino]propanoate
CID 78960585
methyl 3-[3-acetamidopropanoyl(oxolan-2-ylmethyl)amino]propanoate
CID 78964014
4-(2-methylpropoxy)-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 7394154
methyl 3-[[(2R)-oxolan-2-yl]methyl-(4-thiophen-2-ylbutanoyl)amino]propanoate
CID 95627935
methyl 3-[2-methylpentanoyl(oxolan-2-ylmethyl)amino]propanoate
CID 78964716
methyl 3-[(4-cyanophenyl)methyl-(oxolan-2-ylmethyl)amino]propanoate
CID 56790959
methyl 3-[(2-methylpyrazole-3-carbonyl)-(oxolan-2-ylmethyl)amino]propanoate
CID 78964016
methyl 3-[(2-fluorophenyl)methyl-(oxolan-2-ylmethyl)amino]propanoate
CID 78964080

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[4-(2-methylpropoxy)phenyl]acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]propanoate?
The IUPAC name of methyl 3-[[2-[4-(2-methylpropoxy)phenyl]acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]propanoate (CID 95769595) is methyl 3-[[2-[4-(2-methylpropoxy)phenyl]acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[2-[4-(2-methylpropoxy)phenyl]acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]propanoate?
The canonical SMILES for methyl 3-[[2-[4-(2-methylpropoxy)phenyl]acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]propanoate is COC(=O)CCN(C[C@H]1CCCO1)C(=O)Cc1ccc(OCC(C)C)cc1.
What is the InChIKey of methyl 3-[[2-[4-(2-methylpropoxy)phenyl]acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]propanoate?
The InChIKey is SWFRIPCFDWVEDB-LJQANCHMSA-N. The full InChI is InChI=1S/C21H31NO5/c1-16(2)15-27-18-8-6-17(7-9-18)13-20(23)22(11-10-21(24)25-3)14-19-5-4-12-26-19/h6-9,16,19H,4-5,10-15H2,1-3H3/t19-/m1/s1.
What are the key properties of methyl 3-[[2-[4-(2-methylpropoxy)phenyl]acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]propanoate?
methyl 3-[[2-[4-(2-methylpropoxy)phenyl]acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]propanoate has a molecular weight of 377.48 g/mol, XLogP of 2.83, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[4-(2-methylpropoxy)phenyl]acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]propanoate is sourced from PubChem (CID 95769595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).