ethyl (3R)-3-(3-bromoanilino)butanoate

C12H16BrNO2 — CID 101375260

IUPACethyl (3R)-3-(3-bromoanilino)butanoate
SMILESCCOC(=O)C[C@@H](C)Nc1cccc(Br)c1
InChIInChI=1S/C12H16BrNO2/c1-3-16-12(15)7-9(2)14-11-6-4-5-10(13)8-11/h4-6,8-9,14H,3,7H2,1-2H3/t9-/m1/s1
InChIKeyMVLNMGCHVBVQKW-SECBINFHSA-N
MW286.17 g/mol
LogP3.20
Rot. Bonds5

About ethyl (3R)-3-(3-bromoanilino)butanoate

ethyl (3R)-3-(3-bromoanilino)butanoate (PubChem CID 101375260) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is ethyl (3R)-3-(3-bromoanilino)butanoate.

Molecular Properties

Compound Nameethyl (3R)-3-(3-bromoanilino)butanoate
PubChem CID101375260
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC Nameethyl (3R)-3-(3-bromoanilino)butanoate
SMILESCCOC(=O)C[C@@H](C)Nc1cccc(Br)c1
InChIInChI=1S/C12H16BrNO2/c1-3-16-12(15)7-9(2)14-11-6-4-5-10(13)8-11/h4-6,8-9,14H,3,7H2,1-2H3/t9-/m1/s1
InChIKeyMVLNMGCHVBVQKW-SECBINFHSA-N
XLogP3.20
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-(2,6-dibromoanilino)butanoate
CID 107598977
ethyl 3-(4-bromo-3-methoxyanilino)butanoate
CID 82867925
ethyl 3-(3-bromo-2-methylanilino)butanoate
CID 107633896
ethyl 4-(3-bromoanilino)butanoate
CID 67442615
ethyl 3-[1-(3-bromophenyl)ethylamino]benzoate
CID 43321950
ethyl 3-(3,4,5-trifluoroanilino)butanoate
CID 62809931
methyl 3-(3-bromo-5-methylanilino)butanoate
CID 104938397
2-(3-bromoanilino)-N-butan-2-ylpropanamide
CID 43112804
ethyl (3S)-3-[[2-(3-methylanilino)-2-oxoacetyl]amino]butanoate
CID 97334636
ethyl 2-[2-(3-bromoanilino)ethoxy]acetate
CID 103234447
ethyl 3-[(3-bromoquinolin-8-yl)amino]butanoate
CID 116784151
ethyl 3-amino-3-(3-bromophenyl)propanoate;hydrochloride
CID 130177192

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-(3-bromoanilino)butanoate?
The IUPAC name of ethyl (3R)-3-(3-bromoanilino)butanoate (CID 101375260) is ethyl (3R)-3-(3-bromoanilino)butanoate.
What is the SMILES notation for ethyl (3R)-3-(3-bromoanilino)butanoate?
The canonical SMILES for ethyl (3R)-3-(3-bromoanilino)butanoate is CCOC(=O)C[C@@H](C)Nc1cccc(Br)c1.
What is the InChIKey of ethyl (3R)-3-(3-bromoanilino)butanoate?
The InChIKey is MVLNMGCHVBVQKW-SECBINFHSA-N. The full InChI is InChI=1S/C12H16BrNO2/c1-3-16-12(15)7-9(2)14-11-6-4-5-10(13)8-11/h4-6,8-9,14H,3,7H2,1-2H3/t9-/m1/s1.
What are the key properties of ethyl (3R)-3-(3-bromoanilino)butanoate?
ethyl (3R)-3-(3-bromoanilino)butanoate has a molecular weight of 286.17 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-(3-bromoanilino)butanoate is sourced from PubChem (CID 101375260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).