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

C31H42BClF3N3O7 — CID 90818839

IUPACtert-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
SMILESCC(C)(C)OC(=O)Nc1nc(Cl)c(B2OC(C)(C)C(C)(C)O2)cc1OC[C@H](Cc1cccc(C(F)(F)F)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C31H42BClF3N3O7/c1-27(2,3)43-25(40)37-20(15-18-12-11-13-19(14-18)31(34,35)36)17-42-22-16-21(32-45-29(7,8)30(9,10)46-32)23(33)38-24(22)39-26(41)44-28(4,5)6/h11-14,16,20H,15,17H2,1-10H3,(H,37,40)(H,38,39,41)/t20-/m0/s1
InChIKeyMTLSFBNHJIBZGD-FQEVSTJZSA-N
MW671.95 g/mol
LogP6.91
Rot. Bonds8

About 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

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 (PubChem CID 90818839) has the molecular formula C31H42BClF3N3O7 and a molecular weight of 671.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID90818839
Molecular FormulaC31H42BClF3N3O7
Molecular Weight671.95 g/mol
Exact Mass671.28
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)Nc1nc(Cl)c(B2OC(C)(C)C(C)(C)O2)cc1OC[C@H](Cc1cccc(C(F)(F)F)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C31H42BClF3N3O7/c1-27(2,3)43-25(40)37-20(15-18-12-11-13-19(14-18)31(34,35)36)17-42-22-16-21(32-45-29(7,8)30(9,10)46-32)23(33)38-24(22)39-26(41)44-28(4,5)6/h11-14,16,20H,15,17H2,1-10H3,(H,37,40)(H,38,39,41)/t20-/m0/s1
InChIKeyMTLSFBNHJIBZGD-FQEVSTJZSA-N
XLogP6.91
TPSA117.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.95
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

tert-butyl N-[6-chloro-3-[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate
CID 89199186
tert-butyl N-[6-chloro-5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-3-[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2-pyridinyl]carbamate
CID 91205432
tert-butyl N-[(2R)-1-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-3-phenylpropan-2-yl]carbamate
CID 66635888
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
tert-butyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]carbamate
CID 56973310
tert-butyl N-[(2S)-1-[(2-amino-5-bromo-6-chloro-3-pyridinyl)oxy]-3-(3-fluorophenyl)propan-2-yl]carbamate
CID 89199086
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(trifluoromethyl)phenyl]propanoate
CID 7020839
tert-butyl N-[5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate
CID 53398375
3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoic acid
CID 67536316
2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropoxy]-6-(trifluoromethoxy)benzoic acid
CID 175481419
(3S)-4-(3-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 2761567
tert-butyl N-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate
CID 176894691

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)Nc1nc(Cl)c(B2OC(C)(C)C(C)(C)O2)cc1OC[C@H](Cc1cccc(C(F)(F)F)c1)NC(=O)OC(C)(C)C.
What is the InChIKey of 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?
The InChIKey is MTLSFBNHJIBZGD-FQEVSTJZSA-N. The full InChI is InChI=1S/C31H42BClF3N3O7/c1-27(2,3)43-25(40)37-20(15-18-12-11-13-19(14-18)31(34,35)36)17-42-22-16-21(32-45-29(7,8)30(9,10)46-32)23(33)38-24(22)39-26(41)44-28(4,5)6/h11-14,16,20H,15,17H2,1-10H3,(H,37,40)(H,38,39,41)/t20-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 671.95 g/mol, XLogP of 6.91, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90818839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).