tert-butyl N-[5-amino-1-(3-bromo-2,5-difluorophenoxy)-5-oxopentan-2-yl]carbamate

C16H21BrF2N2O4 — CID 166747998

IUPACtert-butyl N-[5-amino-1-(3-bromo-2,5-difluorophenoxy)-5-oxopentan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CCC(N)=O)COc1cc(F)cc(Br)c1F
InChIInChI=1S/C16H21BrF2N2O4/c1-16(2,3)25-15(23)21-10(4-5-13(20)22)8-24-12-7-9(18)6-11(17)14(12)19/h6-7,10H,4-5,8H2,1-3H3,(H2,20,22)(H,21,23)
InChIKeyZBVCNSROBXUCET-UHFFFAOYSA-N
MW423.25 g/mol
LogP3.26
Rot. Bonds7

About tert-butyl N-[5-amino-1-(3-bromo-2,5-difluorophenoxy)-5-oxopentan-2-yl]carbamate

tert-butyl N-[5-amino-1-(3-bromo-2,5-difluorophenoxy)-5-oxopentan-2-yl]carbamate (PubChem CID 166747998) has the molecular formula C16H21BrF2N2O4 and a molecular weight of 423.25 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1-(3-bromo-2,5-difluorophenoxy)-5-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-amino-1-(3-bromo-2,5-difluorophenoxy)-5-oxopentan-2-yl]carbamate
PubChem CID166747998
Molecular FormulaC16H21BrF2N2O4
Molecular Weight423.25 g/mol
Exact Mass422.07
IUPAC Nametert-butyl N-[5-amino-1-(3-bromo-2,5-difluorophenoxy)-5-oxopentan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CCC(N)=O)COc1cc(F)cc(Br)c1F
InChIInChI=1S/C16H21BrF2N2O4/c1-16(2,3)25-15(23)21-10(4-5-13(20)22)8-24-12-7-9(18)6-11(17)14(12)19/h6-7,10H,4-5,8H2,1-3H3,(H2,20,22)(H,21,23)
InChIKeyZBVCNSROBXUCET-UHFFFAOYSA-N
XLogP3.26
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.25
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[5-amino-1-(3-methylsulfanylphenoxy)-5-oxopentan-2-yl]carbamate
CID 156858830
tert-butyl N-[5-amino-1-[2-fluoro-3-(4-hydroxybutyl)phenoxy]-5-oxopentan-2-yl]carbamate
CID 166748072
methyl 6-[3-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]-2,6-difluorophenyl]hex-5-ynoate
CID 155189721
methyl 6-[3-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]-2-fluoro-6-methylphenyl]hexanoate
CID 155189175
methyl 6-[3-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]-2-fluoro-6-methylphenyl]hex-5-ynoate
CID 155189718
tert-butyl N-[5-amino-1-[(2-bromophenyl)methoxy]-5-oxopentan-2-yl]carbamate
CID 155707526
tert-butyl N-[(2S)-1,5-diamino-5-oxopentan-2-yl]carbamate
CID 176793158
tert-butyl N-(5-amino-5-oxo-1-phenylpentan-2-yl)carbamate
CID 175023120
tert-butyl N-[(1R)-1-(3-bromo-2,5-difluorophenyl)ethyl]carbamate
CID 162452517
methyl 5-[3-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]phenyl]pentanoate
CID 166012938
4-[3-[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]-2-chlorophenyl]-2-methylbutanoic acid
CID 175390800
methyl 6-[3-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]-5-chlorophenyl]hexanoate
CID 155189749

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-amino-1-(3-bromo-2,5-difluorophenoxy)-5-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-amino-1-(3-bromo-2,5-difluorophenoxy)-5-oxopentan-2-yl]carbamate (CID 166747998) is tert-butyl N-[5-amino-1-(3-bromo-2,5-difluorophenoxy)-5-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-amino-1-(3-bromo-2,5-difluorophenoxy)-5-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-amino-1-(3-bromo-2,5-difluorophenoxy)-5-oxopentan-2-yl]carbamate is CC(C)(C)OC(=O)NC(CCC(N)=O)COc1cc(F)cc(Br)c1F.
What is the InChIKey of tert-butyl N-[5-amino-1-(3-bromo-2,5-difluorophenoxy)-5-oxopentan-2-yl]carbamate?
The InChIKey is ZBVCNSROBXUCET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrF2N2O4/c1-16(2,3)25-15(23)21-10(4-5-13(20)22)8-24-12-7-9(18)6-11(17)14(12)19/h6-7,10H,4-5,8H2,1-3H3,(H2,20,22)(H,21,23).
What are the key properties of tert-butyl N-[5-amino-1-(3-bromo-2,5-difluorophenoxy)-5-oxopentan-2-yl]carbamate?
tert-butyl N-[5-amino-1-(3-bromo-2,5-difluorophenoxy)-5-oxopentan-2-yl]carbamate has a molecular weight of 423.25 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-amino-1-(3-bromo-2,5-difluorophenoxy)-5-oxopentan-2-yl]carbamate is sourced from PubChem (CID 166747998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).