methyl 2-(3-bromo-4-fluorophenyl)-2-(oxolan-2-ylmethylamino)acetate

C14H17BrFNO3 — CID 60993064

IUPACmethyl 2-(3-bromo-4-fluorophenyl)-2-(oxolan-2-ylmethylamino)acetate
SMILESCOC(=O)C(NCC1CCCO1)c1ccc(F)c(Br)c1
InChIInChI=1S/C14H17BrFNO3/c1-19-14(18)13(17-8-10-3-2-6-20-10)9-4-5-12(16)11(15)7-9/h4-5,7,10,13,17H,2-3,6,8H2,1H3
InChIKeyKMVDYURMLVHONT-UHFFFAOYSA-N
MW346.20 g/mol
LogP2.57
Rot. Bonds5

About methyl 2-(3-bromo-4-fluorophenyl)-2-(oxolan-2-ylmethylamino)acetate

methyl 2-(3-bromo-4-fluorophenyl)-2-(oxolan-2-ylmethylamino)acetate (PubChem CID 60993064) has the molecular formula C14H17BrFNO3 and a molecular weight of 346.20 g/mol. Its IUPAC name is methyl 2-(3-bromo-4-fluorophenyl)-2-(oxolan-2-ylmethylamino)acetate.

Molecular Properties

Compound Namemethyl 2-(3-bromo-4-fluorophenyl)-2-(oxolan-2-ylmethylamino)acetate
PubChem CID60993064
Molecular FormulaC14H17BrFNO3
Molecular Weight346.20 g/mol
Exact Mass345.04
IUPAC Namemethyl 2-(3-bromo-4-fluorophenyl)-2-(oxolan-2-ylmethylamino)acetate
SMILESCOC(=O)C(NCC1CCCO1)c1ccc(F)c(Br)c1
InChIInChI=1S/C14H17BrFNO3/c1-19-14(18)13(17-8-10-3-2-6-20-10)9-4-5-12(16)11(15)7-9/h4-5,7,10,13,17H,2-3,6,8H2,1H3
InChIKeyKMVDYURMLVHONT-UHFFFAOYSA-N
XLogP2.57
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.20
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-bromo-4-fluorophenyl)-2-(oxolan-2-ylmethylamino)acetamide
CID 54892069
methyl 2-(3-chloro-4-fluorophenyl)-2-(oxolan-2-ylmethylamino)acetate
CID 81145280
methyl 2-(oxolan-2-ylmethylamino)-2-(4-propan-2-ylphenyl)acetate
CID 60994062
methyl 2-[3-(difluoromethyl)phenyl]-2-(oxolan-2-ylmethylamino)acetate
CID 115527064
methyl 2-(3-hydroxyphenyl)-2-(oxolan-2-ylmethylamino)acetate
CID 54890052
2-(3-fluoro-4-hydroxyphenyl)-2-(oxolan-2-ylmethylamino)acetamide
CID 107686173
methyl 2-(oxolan-2-ylmethylamino)-2-pyridin-3-ylacetate
CID 54890054
2-(3-bromo-4-fluorophenyl)-2-(cyclopropylmethylamino)acetamide
CID 60995391
methyl 2-(3-bromo-4-fluorophenyl)-2-(2,2,2-trifluoroethylamino)acetate
CID 54892475
2-(4-methoxy-3-methylphenyl)-2-(oxolan-2-ylmethylamino)acetamide
CID 62133911
methyl 2-(cyclopropylmethylamino)-2-(3,4-dibromophenyl)acetate
CID 114077398
2-(4-fluorophenyl)-2-(oxolan-2-ylmethylamino)acetamide
CID 60710779

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-bromo-4-fluorophenyl)-2-(oxolan-2-ylmethylamino)acetate?
The IUPAC name of methyl 2-(3-bromo-4-fluorophenyl)-2-(oxolan-2-ylmethylamino)acetate (CID 60993064) is methyl 2-(3-bromo-4-fluorophenyl)-2-(oxolan-2-ylmethylamino)acetate.
What is the SMILES notation for methyl 2-(3-bromo-4-fluorophenyl)-2-(oxolan-2-ylmethylamino)acetate?
The canonical SMILES for methyl 2-(3-bromo-4-fluorophenyl)-2-(oxolan-2-ylmethylamino)acetate is COC(=O)C(NCC1CCCO1)c1ccc(F)c(Br)c1.
What is the InChIKey of methyl 2-(3-bromo-4-fluorophenyl)-2-(oxolan-2-ylmethylamino)acetate?
The InChIKey is KMVDYURMLVHONT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFNO3/c1-19-14(18)13(17-8-10-3-2-6-20-10)9-4-5-12(16)11(15)7-9/h4-5,7,10,13,17H,2-3,6,8H2,1H3.
What are the key properties of methyl 2-(3-bromo-4-fluorophenyl)-2-(oxolan-2-ylmethylamino)acetate?
methyl 2-(3-bromo-4-fluorophenyl)-2-(oxolan-2-ylmethylamino)acetate has a molecular weight of 346.20 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-bromo-4-fluorophenyl)-2-(oxolan-2-ylmethylamino)acetate is sourced from PubChem (CID 60993064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).