methyl 2-(2-bromoanilino)-2-(oxolan-3-yl)acetate

C13H16BrNO3 — CID 54890349

IUPACmethyl 2-(2-bromoanilino)-2-(oxolan-3-yl)acetate
SMILESCOC(=O)C(Nc1ccccc1Br)C1CCOC1
InChIInChI=1S/C13H16BrNO3/c1-17-13(16)12(9-6-7-18-8-9)15-11-5-3-2-4-10(11)14/h2-5,9,12,15H,6-8H2,1H3
InChIKeyAFFIVQDGUPIYAS-UHFFFAOYSA-N
MW314.18 g/mol
LogP2.44
Rot. Bonds4

About methyl 2-(2-bromoanilino)-2-(oxolan-3-yl)acetate

methyl 2-(2-bromoanilino)-2-(oxolan-3-yl)acetate (PubChem CID 54890349) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is methyl 2-(2-bromoanilino)-2-(oxolan-3-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(2-bromoanilino)-2-(oxolan-3-yl)acetate
PubChem CID54890349
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Namemethyl 2-(2-bromoanilino)-2-(oxolan-3-yl)acetate
SMILESCOC(=O)C(Nc1ccccc1Br)C1CCOC1
InChIInChI=1S/C13H16BrNO3/c1-17-13(16)12(9-6-7-18-8-9)15-11-5-3-2-4-10(11)14/h2-5,9,12,15H,6-8H2,1H3
InChIKeyAFFIVQDGUPIYAS-UHFFFAOYSA-N
XLogP2.44
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(4-methoxyanilino)-2-(oxolan-3-yl)acetate
CID 54889486
methyl 2-(4-chloroanilino)-2-(oxolan-3-yl)acetate
CID 54890745
methyl 2-anilino-2-(oxan-4-yl)acetate
CID 62386905
methyl 2-(3-fluoro-5-methylanilino)-2-(oxolan-3-yl)acetate
CID 79049491
ethyl 2-(4-bromoanilino)-2-(oxolan-3-yl)acetate
CID 54890681
methyl 2-(3-fluoroanilino)-2-(oxan-3-yl)acetate
CID 63740597
methyl (2S)-2-chloro-2-[(3S)-oxolan-3-yl]acetate
CID 94376600
3-[1-(2-bromophenyl)ethyl]oxolane
CID 115047473
2-(3-methoxyanilino)-2-(oxolan-3-yl)acetic acid
CID 54890217
methyl 2-cyclohex-3-en-1-yl-2-(2-methylanilino)acetate
CID 54889816
2-amino-N-[2-(2-bromoanilino)-2-oxoethyl]-N-methyl-2-(oxan-4-yl)acetamide
CID 120783894
2-[2-[1-(oxolan-3-yl)ethylamino]phenyl]sulfanylacetamide
CID 115928559

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-bromoanilino)-2-(oxolan-3-yl)acetate?
The IUPAC name of methyl 2-(2-bromoanilino)-2-(oxolan-3-yl)acetate (CID 54890349) is methyl 2-(2-bromoanilino)-2-(oxolan-3-yl)acetate.
What is the SMILES notation for methyl 2-(2-bromoanilino)-2-(oxolan-3-yl)acetate?
The canonical SMILES for methyl 2-(2-bromoanilino)-2-(oxolan-3-yl)acetate is COC(=O)C(Nc1ccccc1Br)C1CCOC1.
What is the InChIKey of methyl 2-(2-bromoanilino)-2-(oxolan-3-yl)acetate?
The InChIKey is AFFIVQDGUPIYAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3/c1-17-13(16)12(9-6-7-18-8-9)15-11-5-3-2-4-10(11)14/h2-5,9,12,15H,6-8H2,1H3.
What are the key properties of methyl 2-(2-bromoanilino)-2-(oxolan-3-yl)acetate?
methyl 2-(2-bromoanilino)-2-(oxolan-3-yl)acetate has a molecular weight of 314.18 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-bromoanilino)-2-(oxolan-3-yl)acetate is sourced from PubChem (CID 54890349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).