ethyl (2S)-2-(4-bromoanilino)dec-3-ynoate

C18H24BrNO2 — CID 155930674

IUPACethyl (2S)-2-(4-bromoanilino)dec-3-ynoate
SMILESCCCCCCC#C[C@H](Nc1ccc(Br)cc1)C(=O)OCC
InChIInChI=1S/C18H24BrNO2/c1-3-5-6-7-8-9-10-17(18(21)22-4-2)20-16-13-11-15(19)12-14-16/h11-14,17,20H,3-8H2,1-2H3/t17-/m0/s1
InChIKeyIZVOGAUKKDCMKX-KRWDZBQOSA-N
MW366.30 g/mol
LogP4.77
Rot. Bonds8

About ethyl (2S)-2-(4-bromoanilino)dec-3-ynoate

ethyl (2S)-2-(4-bromoanilino)dec-3-ynoate (PubChem CID 155930674) has the molecular formula C18H24BrNO2 and a molecular weight of 366.30 g/mol. Its IUPAC name is ethyl (2S)-2-(4-bromoanilino)dec-3-ynoate.

Molecular Properties

Compound Nameethyl (2S)-2-(4-bromoanilino)dec-3-ynoate
PubChem CID155930674
Molecular FormulaC18H24BrNO2
Molecular Weight366.30 g/mol
Exact Mass365.10
IUPAC Nameethyl (2S)-2-(4-bromoanilino)dec-3-ynoate
SMILESCCCCCCC#C[C@H](Nc1ccc(Br)cc1)C(=O)OCC
InChIInChI=1S/C18H24BrNO2/c1-3-5-6-7-8-9-10-17(18(21)22-4-2)20-16-13-11-15(19)12-14-16/h11-14,17,20H,3-8H2,1-2H3/t17-/m0/s1
InChIKeyIZVOGAUKKDCMKX-KRWDZBQOSA-N
XLogP4.77
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.30
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

Methyl 2-[(3-bromophenyl)amino]propanoate
CID 5014346
Ethyl 2-(phenylamino)propanoate
CID 296040
[2-(4-Bromoanilino)-2-oxoethyl] 2-acetamidopropanoate
CID 2894495
N-(4-Bromo-phenyl)-2-(2-methoxy-ethylamino)-propionamide
CID 6603388
Ethyl [(4-bromophenyl)amino]acetate
CID 302643
Ethyl 2-((3-bromophenyl)amino)acetate
CID 302657
methyl N-(4-bromophenyl)glycinate
CID 974071
Ethyl (4-Bromoanilino)(Oxo)Acetate
CID 2794843
2-[(4-Bromophenyl)amino]acetic acid
CID 6917281
Diethyl[(4-bromophenyl)amino]propanedioate
CID 246650
Methyl 3-[(4-bromophenyl)amino]propanoate
CID 6917282
Alanine, N-(4-bromophenyl)-, ethyl ester
CID 13532088

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(4-bromoanilino)dec-3-ynoate?
The IUPAC name of ethyl (2S)-2-(4-bromoanilino)dec-3-ynoate (CID 155930674) is ethyl (2S)-2-(4-bromoanilino)dec-3-ynoate.
What is the SMILES notation for ethyl (2S)-2-(4-bromoanilino)dec-3-ynoate?
The canonical SMILES for ethyl (2S)-2-(4-bromoanilino)dec-3-ynoate is CCCCCCC#C[C@H](Nc1ccc(Br)cc1)C(=O)OCC.
What is the InChIKey of ethyl (2S)-2-(4-bromoanilino)dec-3-ynoate?
The InChIKey is IZVOGAUKKDCMKX-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H24BrNO2/c1-3-5-6-7-8-9-10-17(18(21)22-4-2)20-16-13-11-15(19)12-14-16/h11-14,17,20H,3-8H2,1-2H3/t17-/m0/s1.
What are the key properties of ethyl (2S)-2-(4-bromoanilino)dec-3-ynoate?
ethyl (2S)-2-(4-bromoanilino)dec-3-ynoate has a molecular weight of 366.30 g/mol, XLogP of 4.77, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(4-bromoanilino)dec-3-ynoate is sourced from PubChem (CID 155930674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).