methyl 2-(4-fluorophenyl)-2-(oxolan-2-ylmethylamino)butanoate

C16H22FNO3 — CID 60993623

IUPACmethyl 2-(4-fluorophenyl)-2-(oxolan-2-ylmethylamino)butanoate
SMILESCCC(NCC1CCCO1)(C(=O)OC)c1ccc(F)cc1
InChIInChI=1S/C16H22FNO3/c1-3-16(15(19)20-2,12-6-8-13(17)9-7-12)18-11-14-5-4-10-21-14/h6-9,14,18H,3-5,10-11H2,1-2H3
InChIKeyBAKVHMRVDOIAIE-UHFFFAOYSA-N
MW295.35 g/mol
LogP2.37
Rot. Bonds6

About methyl 2-(4-fluorophenyl)-2-(oxolan-2-ylmethylamino)butanoate

methyl 2-(4-fluorophenyl)-2-(oxolan-2-ylmethylamino)butanoate (PubChem CID 60993623) has the molecular formula C16H22FNO3 and a molecular weight of 295.35 g/mol. Its IUPAC name is methyl 2-(4-fluorophenyl)-2-(oxolan-2-ylmethylamino)butanoate.

Molecular Properties

Compound Namemethyl 2-(4-fluorophenyl)-2-(oxolan-2-ylmethylamino)butanoate
PubChem CID60993623
Molecular FormulaC16H22FNO3
Molecular Weight295.35 g/mol
Exact Mass295.16
IUPAC Namemethyl 2-(4-fluorophenyl)-2-(oxolan-2-ylmethylamino)butanoate
SMILESCCC(NCC1CCCO1)(C(=O)OC)c1ccc(F)cc1
InChIInChI=1S/C16H22FNO3/c1-3-16(15(19)20-2,12-6-8-13(17)9-7-12)18-11-14-5-4-10-21-14/h6-9,14,18H,3-5,10-11H2,1-2H3
InChIKeyBAKVHMRVDOIAIE-UHFFFAOYSA-N
XLogP2.37
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(cyclopropylmethylamino)-2-(4-fluorophenyl)butanoate
CID 54894019
4-fluoro-N-(oxolan-2-ylmethyl)benzamide
CID 531952
methyl 2-methyl-2-[[(2S)-oxolan-2-yl]methylamino]propanoate
CID 30030904
methyl 2-(2-methoxyphenyl)-2-(oxolan-2-ylmethylamino)propanoate
CID 60994624
methyl (2R)-2-acetamido-3,3,3-trifluoro-2-[[(2R)-oxolan-2-yl]methylamino]propanoate
CID 7044776
methyl 2-(3-hydroxyphenyl)-2-(oxolan-2-ylmethylamino)propanoate
CID 60993337
methyl 2-anilino-2-(4-fluorophenyl)butanoate
CID 60992178
2-(3-fluorophenyl)-2-(oxolan-2-ylmethylamino)butan-1-ol
CID 114872852
2-(4-ethoxyphenyl)-2-(oxolan-2-ylmethylamino)propanamide
CID 60997144
2-(N-ethyl-4-fluoroanilino)-N-(oxolan-2-ylmethyl)acetamide
CID 78826010
2-(4-ethylphenyl)-2-(oxolan-2-ylmethylamino)propanamide
CID 60996868
methyl 2-(cyclohexanecarbonylamino)-3,3,3-trifluoro-2-(oxolan-2-ylmethylamino)propanoate
CID 5201577

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-fluorophenyl)-2-(oxolan-2-ylmethylamino)butanoate?
The IUPAC name of methyl 2-(4-fluorophenyl)-2-(oxolan-2-ylmethylamino)butanoate (CID 60993623) is methyl 2-(4-fluorophenyl)-2-(oxolan-2-ylmethylamino)butanoate.
What is the SMILES notation for methyl 2-(4-fluorophenyl)-2-(oxolan-2-ylmethylamino)butanoate?
The canonical SMILES for methyl 2-(4-fluorophenyl)-2-(oxolan-2-ylmethylamino)butanoate is CCC(NCC1CCCO1)(C(=O)OC)c1ccc(F)cc1.
What is the InChIKey of methyl 2-(4-fluorophenyl)-2-(oxolan-2-ylmethylamino)butanoate?
The InChIKey is BAKVHMRVDOIAIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO3/c1-3-16(15(19)20-2,12-6-8-13(17)9-7-12)18-11-14-5-4-10-21-14/h6-9,14,18H,3-5,10-11H2,1-2H3.
What are the key properties of methyl 2-(4-fluorophenyl)-2-(oxolan-2-ylmethylamino)butanoate?
methyl 2-(4-fluorophenyl)-2-(oxolan-2-ylmethylamino)butanoate has a molecular weight of 295.35 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-fluorophenyl)-2-(oxolan-2-ylmethylamino)butanoate is sourced from PubChem (CID 60993623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).