methyl 3-[3,3-dimethylbutanoyl(oxolan-2-ylmethyl)amino]propanoate

C15H27NO4 — CID 78964270

IUPACmethyl 3-[3,3-dimethylbutanoyl(oxolan-2-ylmethyl)amino]propanoate
SMILESCOC(=O)CCN(CC1CCCO1)C(=O)CC(C)(C)C
InChIInChI=1S/C15H27NO4/c1-15(2,3)10-13(17)16(8-7-14(18)19-4)11-12-6-5-9-20-12/h12H,5-11H2,1-4H3
InChIKeyKNALEYPWAPUREF-UHFFFAOYSA-N
MW285.38 g/mol
LogP1.99
Rot. Bonds6

About methyl 3-[3,3-dimethylbutanoyl(oxolan-2-ylmethyl)amino]propanoate

methyl 3-[3,3-dimethylbutanoyl(oxolan-2-ylmethyl)amino]propanoate (PubChem CID 78964270) has the molecular formula C15H27NO4 and a molecular weight of 285.38 g/mol. Its IUPAC name is methyl 3-[3,3-dimethylbutanoyl(oxolan-2-ylmethyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[3,3-dimethylbutanoyl(oxolan-2-ylmethyl)amino]propanoate
PubChem CID78964270
Molecular FormulaC15H27NO4
Molecular Weight285.38 g/mol
Exact Mass285.19
IUPAC Namemethyl 3-[3,3-dimethylbutanoyl(oxolan-2-ylmethyl)amino]propanoate
SMILESCOC(=O)CCN(CC1CCCO1)C(=O)CC(C)(C)C
InChIInChI=1S/C15H27NO4/c1-15(2,3)10-13(17)16(8-7-14(18)19-4)11-12-6-5-9-20-12/h12H,5-11H2,1-4H3
InChIKeyKNALEYPWAPUREF-UHFFFAOYSA-N
XLogP1.99
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[3-acetamidopropanoyl(oxolan-2-ylmethyl)amino]propanoate
CID 78964014
methyl 3-[3,3-dimethylbutyl(oxolan-2-ylmethyl)amino]propanoate
CID 78964574
methyl 3-[tert-butylsulfonyl(oxolan-2-ylmethyl)amino]propanoate
CID 115536200
methyl 3-[3-methylbut-3-enyl(oxolan-2-ylmethyl)amino]propanoate
CID 114448994
methyl 3-[methyl(oxan-2-ylmethyl)amino]propanoate
CID 61233938
methyl 3-[oxolan-2-ylmethyl(propan-2-yl)amino]propanoate
CID 78960585
methyl 3-[2-methoxyethyl-[3-(oxolan-2-yl)propanoyl]amino]propanoate
CID 78959559
methyl 3-[2-methylpentanoyl(oxolan-2-ylmethyl)amino]propanoate
CID 78964716
methyl 3-[oxolan-2-ylmethyl-[2-(1,2,4-triazol-1-yl)acetyl]amino]propanoate
CID 78964017
methyl 3-[[(2R)-oxolan-2-yl]methyl-(4-thiophen-2-ylbutanoyl)amino]propanoate
CID 95627935
methyl 3-[[2-(3,4-dimethoxyphenyl)acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoate
CID 95769596
3-[butanoyl(oxolan-2-ylmethyl)amino]propanoic acid
CID 82323382

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3,3-dimethylbutanoyl(oxolan-2-ylmethyl)amino]propanoate?
The IUPAC name of methyl 3-[3,3-dimethylbutanoyl(oxolan-2-ylmethyl)amino]propanoate (CID 78964270) is methyl 3-[3,3-dimethylbutanoyl(oxolan-2-ylmethyl)amino]propanoate.
What is the SMILES notation for methyl 3-[3,3-dimethylbutanoyl(oxolan-2-ylmethyl)amino]propanoate?
The canonical SMILES for methyl 3-[3,3-dimethylbutanoyl(oxolan-2-ylmethyl)amino]propanoate is COC(=O)CCN(CC1CCCO1)C(=O)CC(C)(C)C.
What is the InChIKey of methyl 3-[3,3-dimethylbutanoyl(oxolan-2-ylmethyl)amino]propanoate?
The InChIKey is KNALEYPWAPUREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO4/c1-15(2,3)10-13(17)16(8-7-14(18)19-4)11-12-6-5-9-20-12/h12H,5-11H2,1-4H3.
What are the key properties of methyl 3-[3,3-dimethylbutanoyl(oxolan-2-ylmethyl)amino]propanoate?
methyl 3-[3,3-dimethylbutanoyl(oxolan-2-ylmethyl)amino]propanoate has a molecular weight of 285.38 g/mol, XLogP of 1.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3,3-dimethylbutanoyl(oxolan-2-ylmethyl)amino]propanoate is sourced from PubChem (CID 78964270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).