methyl 2-[[3-(2-fluorophenoxy)-2-hydroxypropyl]amino]-3-methylbutanoate

C15H22FNO4 — CID 60910141

IUPACmethyl 2-[[3-(2-fluorophenoxy)-2-hydroxypropyl]amino]-3-methylbutanoate
SMILESCOC(=O)C(NCC(O)COc1ccccc1F)C(C)C
InChIInChI=1S/C15H22FNO4/c1-10(2)14(15(19)20-3)17-8-11(18)9-21-13-7-5-4-6-12(13)16/h4-7,10-11,14,17-18H,8-9H2,1-3H3
InChIKeyRWMVXEKCJGCQTI-UHFFFAOYSA-N
MW299.34 g/mol
LogP1.35
Rot. Bonds8

About methyl 2-[[3-(2-fluorophenoxy)-2-hydroxypropyl]amino]-3-methylbutanoate

methyl 2-[[3-(2-fluorophenoxy)-2-hydroxypropyl]amino]-3-methylbutanoate (PubChem CID 60910141) has the molecular formula C15H22FNO4 and a molecular weight of 299.34 g/mol. Its IUPAC name is methyl 2-[[3-(2-fluorophenoxy)-2-hydroxypropyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[3-(2-fluorophenoxy)-2-hydroxypropyl]amino]-3-methylbutanoate
PubChem CID60910141
Molecular FormulaC15H22FNO4
Molecular Weight299.34 g/mol
Exact Mass299.15
IUPAC Namemethyl 2-[[3-(2-fluorophenoxy)-2-hydroxypropyl]amino]-3-methylbutanoate
SMILESCOC(=O)C(NCC(O)COc1ccccc1F)C(C)C
InChIInChI=1S/C15H22FNO4/c1-10(2)14(15(19)20-3)17-8-11(18)9-21-13-7-5-4-6-12(13)16/h4-7,10-11,14,17-18H,8-9H2,1-3H3
InChIKeyRWMVXEKCJGCQTI-UHFFFAOYSA-N
XLogP1.35
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.34
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[(2-fluorophenoxy)methyl]-3-methylbutanoate
CID 117242489
2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]-3-methylbutanamide
CID 103914023
methyl 2-[[3-(2-fluorophenoxy)-2-hydroxypropyl]amino]acetate
CID 60904476
1-(2-fluorophenoxy)-3-(pentan-3-ylamino)propan-2-ol
CID 60635358
1-(2,3-dimethylbutylamino)-3-(2-fluorophenoxy)propan-2-ol
CID 64569714
methyl 2-[[3-(4-bromophenoxy)-2-hydroxypropyl]amino]-3-methylbutanoate
CID 60910249
1-(2-fluorophenoxy)-3-(2-methylpropylamino)propan-2-ol
CID 60635222
methyl 3-[[3-(2-fluorophenoxy)-2-hydroxypropyl]amino]propanoate
CID 54935588
methyl 2-[[3-(3-bromophenoxy)-2-hydroxypropyl]amino]-3-methylbutanoate
CID 60910386
1-[[(1S)-1-cyclopentylethyl]amino]-3-(2-fluorophenoxy)propan-2-ol
CID 81395407
1-(2-fluorophenoxy)-3-(1-thiophen-2-ylethylamino)propan-2-ol;hydrochloride
CID 138959134
4-[[3-(2-fluorophenoxy)-2-hydroxypropyl]amino]butan-2-ol
CID 64910592

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(2-fluorophenoxy)-2-hydroxypropyl]amino]-3-methylbutanoate?
The IUPAC name of methyl 2-[[3-(2-fluorophenoxy)-2-hydroxypropyl]amino]-3-methylbutanoate (CID 60910141) is methyl 2-[[3-(2-fluorophenoxy)-2-hydroxypropyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[[3-(2-fluorophenoxy)-2-hydroxypropyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[[3-(2-fluorophenoxy)-2-hydroxypropyl]amino]-3-methylbutanoate is COC(=O)C(NCC(O)COc1ccccc1F)C(C)C.
What is the InChIKey of methyl 2-[[3-(2-fluorophenoxy)-2-hydroxypropyl]amino]-3-methylbutanoate?
The InChIKey is RWMVXEKCJGCQTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FNO4/c1-10(2)14(15(19)20-3)17-8-11(18)9-21-13-7-5-4-6-12(13)16/h4-7,10-11,14,17-18H,8-9H2,1-3H3.
What are the key properties of methyl 2-[[3-(2-fluorophenoxy)-2-hydroxypropyl]amino]-3-methylbutanoate?
methyl 2-[[3-(2-fluorophenoxy)-2-hydroxypropyl]amino]-3-methylbutanoate has a molecular weight of 299.34 g/mol, XLogP of 1.35, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(2-fluorophenoxy)-2-hydroxypropyl]amino]-3-methylbutanoate is sourced from PubChem (CID 60910141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).