tert-butyl N-[3-[[2-(4-bromo-3-fluorophenyl)acetyl]amino]propyl]carbamate

C16H22BrFN2O3 — CID 176515908

IUPACtert-butyl N-[3-[[2-(4-bromo-3-fluorophenyl)acetyl]amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNC(=O)Cc1ccc(Br)c(F)c1
InChIInChI=1S/C16H22BrFN2O3/c1-16(2,3)23-15(22)20-8-4-7-19-14(21)10-11-5-6-12(17)13(18)9-11/h5-6,9H,4,7-8,10H2,1-3H3,(H,19,21)(H,20,22)
InChIKeyXHVGKZSGVQLDSA-UHFFFAOYSA-N
MW389.27 g/mol
LogP3.16
Rot. Bonds6

About tert-butyl N-[3-[[2-(4-bromo-3-fluorophenyl)acetyl]amino]propyl]carbamate

tert-butyl N-[3-[[2-(4-bromo-3-fluorophenyl)acetyl]amino]propyl]carbamate (PubChem CID 176515908) has the molecular formula C16H22BrFN2O3 and a molecular weight of 389.27 g/mol. Its IUPAC name is tert-butyl N-[3-[[2-(4-bromo-3-fluorophenyl)acetyl]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[2-(4-bromo-3-fluorophenyl)acetyl]amino]propyl]carbamate
PubChem CID176515908
Molecular FormulaC16H22BrFN2O3
Molecular Weight389.27 g/mol
Exact Mass388.08
IUPAC Nametert-butyl N-[3-[[2-(4-bromo-3-fluorophenyl)acetyl]amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNC(=O)Cc1ccc(Br)c(F)c1
InChIInChI=1S/C16H22BrFN2O3/c1-16(2,3)23-15(22)20-8-4-7-19-14(21)10-11-5-6-12(17)13(18)9-11/h5-6,9H,4,7-8,10H2,1-3H3,(H,19,21)(H,20,22)
InChIKeyXHVGKZSGVQLDSA-UHFFFAOYSA-N
XLogP3.16
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.27
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-(3-bromo-4-fluoroanilino)propyl]carbamate
CID 104776214
tert-butyl N-[3-[[2-(4-aminophenyl)acetyl]amino]propyl]carbamate
CID 104932589
tert-butyl N-[2-[[2-(4-fluorophenyl)acetyl]amino]ethyl]carbamate
CID 71089085
tert-butyl N-[3-(5-bromo-4-fluoro-2-methylanilino)propyl]carbamate
CID 107591546
7-[[2-(4-bromo-3-fluorophenyl)acetyl]amino]heptanoic acid
CID 120524041
tert-butyl N-[4-[(2-naphthalen-2-ylacetyl)amino]butyl]carbamate
CID 19989025
tert-butyl N-[[4-[(4-bromo-3-fluorobenzoyl)amino]phenyl]methyl]carbamate
CID 165118530
tert-butyl N-[2-[3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]propylamino]-2-oxoethyl]carbamate
CID 108918803
tert-butyl 4-[2-(4-bromo-3-fluorophenyl)acetyl]piperazine-1-carboxylate
CID 156792768
tert-butyl N-[3-[2-[[2-(4-bromophenyl)acetyl]amino]ethylamino]-3-oxopropyl]carbamate
CID 108919137
2-(3-bromo-4-fluorophenyl)-N-[3-(methylamino)propyl]acetamide;hydrochloride
CID 119432592
tert-butyl N-[3-[(2,4-difluorophenyl)methylamino]propyl]carbamate
CID 78942148

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[2-(4-bromo-3-fluorophenyl)acetyl]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[2-(4-bromo-3-fluorophenyl)acetyl]amino]propyl]carbamate (CID 176515908) is tert-butyl N-[3-[[2-(4-bromo-3-fluorophenyl)acetyl]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[2-(4-bromo-3-fluorophenyl)acetyl]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[2-(4-bromo-3-fluorophenyl)acetyl]amino]propyl]carbamate is CC(C)(C)OC(=O)NCCCNC(=O)Cc1ccc(Br)c(F)c1.
What is the InChIKey of tert-butyl N-[3-[[2-(4-bromo-3-fluorophenyl)acetyl]amino]propyl]carbamate?
The InChIKey is XHVGKZSGVQLDSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrFN2O3/c1-16(2,3)23-15(22)20-8-4-7-19-14(21)10-11-5-6-12(17)13(18)9-11/h5-6,9H,4,7-8,10H2,1-3H3,(H,19,21)(H,20,22).
What are the key properties of tert-butyl N-[3-[[2-(4-bromo-3-fluorophenyl)acetyl]amino]propyl]carbamate?
tert-butyl N-[3-[[2-(4-bromo-3-fluorophenyl)acetyl]amino]propyl]carbamate has a molecular weight of 389.27 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[2-(4-bromo-3-fluorophenyl)acetyl]amino]propyl]carbamate is sourced from PubChem (CID 176515908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).