tert-butyl 4-[1-(4-bromophenyl)ethylamino]-4-oxobutanoate

C16H22BrNO3 — CID 106707193

IUPACtert-butyl 4-[1-(4-bromophenyl)ethylamino]-4-oxobutanoate
SMILESCC(NC(=O)CCC(=O)OC(C)(C)C)c1ccc(Br)cc1
InChIInChI=1S/C16H22BrNO3/c1-11(12-5-7-13(17)8-6-12)18-14(19)9-10-15(20)21-16(2,3)4/h5-8,11H,9-10H2,1-4H3,(H,18,19)
InChIKeyQHRIECROKSXMPG-UHFFFAOYSA-N
MW356.26 g/mol
LogP3.75
Rot. Bonds5

About tert-butyl 4-[1-(4-bromophenyl)ethylamino]-4-oxobutanoate

tert-butyl 4-[1-(4-bromophenyl)ethylamino]-4-oxobutanoate (PubChem CID 106707193) has the molecular formula C16H22BrNO3 and a molecular weight of 356.26 g/mol. Its IUPAC name is tert-butyl 4-[1-(4-bromophenyl)ethylamino]-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl 4-[1-(4-bromophenyl)ethylamino]-4-oxobutanoate
PubChem CID106707193
Molecular FormulaC16H22BrNO3
Molecular Weight356.26 g/mol
Exact Mass355.08
IUPAC Nametert-butyl 4-[1-(4-bromophenyl)ethylamino]-4-oxobutanoate
SMILESCC(NC(=O)CCC(=O)OC(C)(C)C)c1ccc(Br)cc1
InChIInChI=1S/C16H22BrNO3/c1-11(12-5-7-13(17)8-6-12)18-14(19)9-10-15(20)21-16(2,3)4/h5-8,11H,9-10H2,1-4H3,(H,18,19)
InChIKeyQHRIECROKSXMPG-UHFFFAOYSA-N
XLogP3.75
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(1R)-1-(4-bromophenyl)ethyl]carbamate
CID 52987808
N-[(1S)-1-(4-bromophenyl)ethyl]-3-(tert-butylamino)propanamide
CID 81359603
tert-butyl N-[(1S)-1-(4-bromophenyl)ethyl]carbamate;sulfane
CID 158971973
N-[(1R)-1-(4-bromophenyl)ethyl]-3-chloropropanamide
CID 81359144
tert-butyl 4-oxo-4-(1-thiophen-2-ylethylamino)butanoate
CID 106707023
3-amino-N-[(1R)-1-(4-bromophenyl)ethyl]-3-methylbutanamide
CID 81359098
3-amino-N-[(1S)-1-(4-bromophenyl)ethyl]-3-methylbutanamide
CID 81359028
ethyl 3-[1-(4-bromophenyl)ethylamino]-3-oxopropanoate
CID 68866417
3-[1-(4-bromophenyl)ethylamino]-3-oxopropanoic acid
CID 62232239
3-amino-N-[(1S)-1-(4-bromophenyl)ethyl]-5,5-dimethylhexanamide
CID 104867319
N-[1-(4-bromophenyl)ethyl]-4-(methylamino)butanamide;hydrochloride
CID 119753158
5-[[(1R)-1-(4-bromophenyl)ethyl]amino]-3,3-dimethyl-5-oxopentanoic acid
CID 81353966

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(4-bromophenyl)ethylamino]-4-oxobutanoate?
The IUPAC name of tert-butyl 4-[1-(4-bromophenyl)ethylamino]-4-oxobutanoate (CID 106707193) is tert-butyl 4-[1-(4-bromophenyl)ethylamino]-4-oxobutanoate.
What is the SMILES notation for tert-butyl 4-[1-(4-bromophenyl)ethylamino]-4-oxobutanoate?
The canonical SMILES for tert-butyl 4-[1-(4-bromophenyl)ethylamino]-4-oxobutanoate is CC(NC(=O)CCC(=O)OC(C)(C)C)c1ccc(Br)cc1.
What is the InChIKey of tert-butyl 4-[1-(4-bromophenyl)ethylamino]-4-oxobutanoate?
The InChIKey is QHRIECROKSXMPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO3/c1-11(12-5-7-13(17)8-6-12)18-14(19)9-10-15(20)21-16(2,3)4/h5-8,11H,9-10H2,1-4H3,(H,18,19).
What are the key properties of tert-butyl 4-[1-(4-bromophenyl)ethylamino]-4-oxobutanoate?
tert-butyl 4-[1-(4-bromophenyl)ethylamino]-4-oxobutanoate has a molecular weight of 356.26 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(4-bromophenyl)ethylamino]-4-oxobutanoate is sourced from PubChem (CID 106707193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).