tert-butyl N-[(2S)-1-[(2-amino-5-bromo-6-chloro-3-pyridinyl)oxy]-3-(3-fluorophenyl)propan-2-yl]carbamate

C19H22BrClFN3O3 — CID 89199086

IUPACtert-butyl N-[(2S)-1-[(2-amino-5-bromo-6-chloro-3-pyridinyl)oxy]-3-(3-fluorophenyl)propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](COc1cc(Br)c(Cl)nc1N)Cc1cccc(F)c1
InChIInChI=1S/C19H22BrClFN3O3/c1-19(2,3)28-18(26)24-13(8-11-5-4-6-12(22)7-11)10-27-15-9-14(20)16(21)25-17(15)23/h4-7,9,13H,8,10H2,1-3H3,(H2,23,25)(H,24,26)/t13-/m0/s1
InChIKeyZQCCGCJLJXTXTR-ZDUSSCGKSA-N
MW474.76 g/mol
LogP4.73
Rot. Bonds6

About tert-butyl N-[(2S)-1-[(2-amino-5-bromo-6-chloro-3-pyridinyl)oxy]-3-(3-fluorophenyl)propan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(2-amino-5-bromo-6-chloro-3-pyridinyl)oxy]-3-(3-fluorophenyl)propan-2-yl]carbamate (PubChem CID 89199086) has the molecular formula C19H22BrClFN3O3 and a molecular weight of 474.76 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2-amino-5-bromo-6-chloro-3-pyridinyl)oxy]-3-(3-fluorophenyl)propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[(2-amino-5-bromo-6-chloro-3-pyridinyl)oxy]-3-(3-fluorophenyl)propan-2-yl]carbamate
PubChem CID89199086
Molecular FormulaC19H22BrClFN3O3
Molecular Weight474.76 g/mol
Exact Mass473.05
IUPAC Nametert-butyl N-[(2S)-1-[(2-amino-5-bromo-6-chloro-3-pyridinyl)oxy]-3-(3-fluorophenyl)propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](COc1cc(Br)c(Cl)nc1N)Cc1cccc(F)c1
InChIInChI=1S/C19H22BrClFN3O3/c1-19(2,3)28-18(26)24-13(8-11-5-4-6-12(22)7-11)10-27-15-9-14(20)16(21)25-17(15)23/h4-7,9,13H,8,10H2,1-3H3,(H2,23,25)(H,24,26)/t13-/m0/s1
InChIKeyZQCCGCJLJXTXTR-ZDUSSCGKSA-N
XLogP4.73
TPSA86.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.76
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2S)-1-[(2-amino-5-bromo-6-chloro-3-pyridinyl)oxy]-3-(3-fluorophenyl)propan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S)-3-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11437949
tert-butyl N-[5-bromo-6-chloro-3-[3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2-pyridinyl]carbamate
CID 143774862
methyl (2R,3S)-4-(3-fluorophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 90878773
tert-butyl N-[1-[1-(3-fluorophenyl)propan-2-ylamino]-2-methylpropan-2-yl]carbamate
CID 103788194
tert-butyl N-[(2S)-1-[[6-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]oxy]-3-[3-(trifluoromethyl)phenyl]propan-2-yl]carbamate
CID 90818839
(3S)-4-(3-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 2761567
4,5-dimethoxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropoxy]benzoic acid
CID 174204714
tert-butyl N-[2-(aminomethyl)-3-(3-fluorophenyl)propyl]carbamate
CID 84730610
tert-butyl N-[(2S)-1-(3-benzyl-5-fluorophenyl)-3-hydroxypropan-2-yl]carbamate
CID 58604016
tert-butyl N-[(1S)-2-(3-fluorophenyl)-1-[(2S)-oxiran-2-yl]ethyl]carbamate
CID 89063581
tert-butyl N-[5-amino-1-(3-bromo-2,5-difluorophenoxy)-5-oxopentan-2-yl]carbamate
CID 166747998
tert-butyl N-(1-phenyl-3-phenylmethoxypropan-2-yl)carbamate
CID 23245831

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(2-amino-5-bromo-6-chloro-3-pyridinyl)oxy]-3-(3-fluorophenyl)propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[(2-amino-5-bromo-6-chloro-3-pyridinyl)oxy]-3-(3-fluorophenyl)propan-2-yl]carbamate (CID 89199086) is tert-butyl N-[(2S)-1-[(2-amino-5-bromo-6-chloro-3-pyridinyl)oxy]-3-(3-fluorophenyl)propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[(2-amino-5-bromo-6-chloro-3-pyridinyl)oxy]-3-(3-fluorophenyl)propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[(2-amino-5-bromo-6-chloro-3-pyridinyl)oxy]-3-(3-fluorophenyl)propan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](COc1cc(Br)c(Cl)nc1N)Cc1cccc(F)c1.
What is the InChIKey of tert-butyl N-[(2S)-1-[(2-amino-5-bromo-6-chloro-3-pyridinyl)oxy]-3-(3-fluorophenyl)propan-2-yl]carbamate?
The InChIKey is ZQCCGCJLJXTXTR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H22BrClFN3O3/c1-19(2,3)28-18(26)24-13(8-11-5-4-6-12(22)7-11)10-27-15-9-14(20)16(21)25-17(15)23/h4-7,9,13H,8,10H2,1-3H3,(H2,23,25)(H,24,26)/t13-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[(2-amino-5-bromo-6-chloro-3-pyridinyl)oxy]-3-(3-fluorophenyl)propan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[(2-amino-5-bromo-6-chloro-3-pyridinyl)oxy]-3-(3-fluorophenyl)propan-2-yl]carbamate has a molecular weight of 474.76 g/mol, XLogP of 4.73, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[(2-amino-5-bromo-6-chloro-3-pyridinyl)oxy]-3-(3-fluorophenyl)propan-2-yl]carbamate is sourced from PubChem (CID 89199086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).