ethyl 2-(4-bromoanilino)-2-(oxolan-3-yl)acetate

C14H18BrNO3 — CID 54890681

IUPACethyl 2-(4-bromoanilino)-2-(oxolan-3-yl)acetate
SMILESCCOC(=O)C(Nc1ccc(Br)cc1)C1CCOC1
InChIInChI=1S/C14H18BrNO3/c1-2-19-14(17)13(10-7-8-18-9-10)16-12-5-3-11(15)4-6-12/h3-6,10,13,16H,2,7-9H2,1H3
InChIKeyZRPDUCASCQSHKO-UHFFFAOYSA-N
MW328.21 g/mol
LogP2.83
Rot. Bonds5

About ethyl 2-(4-bromoanilino)-2-(oxolan-3-yl)acetate

ethyl 2-(4-bromoanilino)-2-(oxolan-3-yl)acetate (PubChem CID 54890681) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is ethyl 2-(4-bromoanilino)-2-(oxolan-3-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(4-bromoanilino)-2-(oxolan-3-yl)acetate
PubChem CID54890681
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Nameethyl 2-(4-bromoanilino)-2-(oxolan-3-yl)acetate
SMILESCCOC(=O)C(Nc1ccc(Br)cc1)C1CCOC1
InChIInChI=1S/C14H18BrNO3/c1-2-19-14(17)13(10-7-8-18-9-10)16-12-5-3-11(15)4-6-12/h3-6,10,13,16H,2,7-9H2,1H3
InChIKeyZRPDUCASCQSHKO-UHFFFAOYSA-N
XLogP2.83
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(4-chloroanilino)-2-(oxan-4-yl)acetate
CID 62387239
ethyl 2-(4-bromoanilino)-2-(oxolan-2-yl)acetate
CID 82838120
methyl 2-(4-chloroanilino)-2-(oxolan-3-yl)acetate
CID 54890745
methyl 2-(4-methoxyanilino)-2-(oxolan-3-yl)acetate
CID 54889486
ethyl 2-(cyclohexylamino)-2-(oxolan-3-yl)acetate
CID 54892505
methyl 2-(3-fluoro-5-methylanilino)-2-(oxolan-3-yl)acetate
CID 79049491
methyl 2-(2-bromoanilino)-2-(oxolan-3-yl)acetate
CID 54890349
ethyl 2-[2-(dimethylamino)ethylamino]-2-(oxolan-3-yl)acetate
CID 54895186
ethyl 2-(methylamino)-2-(oxan-3-yl)acetate
CID 63740066
ethyl (2S)-2-(4-methoxyanilino)-2-[(3S)-4-oxooxan-3-yl]acetate
CID 16730295
methyl 2-anilino-2-(oxan-4-yl)acetate
CID 62386905
ethyl 2-(ethylamino)-2-(oxan-3-yl)acetate
CID 63740064

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-bromoanilino)-2-(oxolan-3-yl)acetate?
The IUPAC name of ethyl 2-(4-bromoanilino)-2-(oxolan-3-yl)acetate (CID 54890681) is ethyl 2-(4-bromoanilino)-2-(oxolan-3-yl)acetate.
What is the SMILES notation for ethyl 2-(4-bromoanilino)-2-(oxolan-3-yl)acetate?
The canonical SMILES for ethyl 2-(4-bromoanilino)-2-(oxolan-3-yl)acetate is CCOC(=O)C(Nc1ccc(Br)cc1)C1CCOC1.
What is the InChIKey of ethyl 2-(4-bromoanilino)-2-(oxolan-3-yl)acetate?
The InChIKey is ZRPDUCASCQSHKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3/c1-2-19-14(17)13(10-7-8-18-9-10)16-12-5-3-11(15)4-6-12/h3-6,10,13,16H,2,7-9H2,1H3.
What are the key properties of ethyl 2-(4-bromoanilino)-2-(oxolan-3-yl)acetate?
ethyl 2-(4-bromoanilino)-2-(oxolan-3-yl)acetate has a molecular weight of 328.21 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-bromoanilino)-2-(oxolan-3-yl)acetate is sourced from PubChem (CID 54890681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).