tert-butyl N-[C-[(3S)-2-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methylcyclopropyl]sulfanyl-N-methylcarbonimidoyl]carbamate

C23H34BFN2O4S — CID 145255343

IUPACtert-butyl N-[C-[(3S)-2-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methylcyclopropyl]sulfanyl-N-methylcarbonimidoyl]carbamate
SMILESC/N=C(\NC(=O)OC(C)(C)C)SC1C(c2cc(B3OC(C)(C)C(C)(C)O3)ccc2F)[C@@H]1C
InChIInChI=1S/C23H34BFN2O4S/c1-13-17(18(13)32-19(26-9)27-20(28)29-21(2,3)4)15-12-14(10-11-16(15)25)24-30-22(5,6)23(7,8)31-24/h10-13,17-18H,1-9H3,(H,26,27,28)/t13-,17?,18?/m0/s1
InChIKeyCOPZMHQMRRXRLD-TZYSRNFLSA-N
MW464.41 g/mol
LogP4.47
Rot. Bonds3

About tert-butyl N-[C-[(3S)-2-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methylcyclopropyl]sulfanyl-N-methylcarbonimidoyl]carbamate

tert-butyl N-[C-[(3S)-2-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methylcyclopropyl]sulfanyl-N-methylcarbonimidoyl]carbamate (PubChem CID 145255343) has the molecular formula C23H34BFN2O4S and a molecular weight of 464.41 g/mol. Its IUPAC name is tert-butyl N-[C-[(3S)-2-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methylcyclopropyl]sulfanyl-N-methylcarbonimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[C-[(3S)-2-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methylcyclopropyl]sulfanyl-N-methylcarbonimidoyl]carbamate
PubChem CID145255343
Molecular FormulaC23H34BFN2O4S
Molecular Weight464.41 g/mol
Exact Mass464.23
IUPAC Nametert-butyl N-[C-[(3S)-2-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methylcyclopropyl]sulfanyl-N-methylcarbonimidoyl]carbamate
SMILESC/N=C(\NC(=O)OC(C)(C)C)SC1C(c2cc(B3OC(C)(C)C(C)(C)O3)ccc2F)[C@@H]1C
InChIInChI=1S/C23H34BFN2O4S/c1-13-17(18(13)32-19(26-9)27-20(28)29-21(2,3)4)15-12-14(10-11-16(15)25)24-30-22(5,6)23(7,8)31-24/h10-13,17-18H,1-9H3,(H,26,27,28)/t13-,17?,18?/m0/s1
InChIKeyCOPZMHQMRRXRLD-TZYSRNFLSA-N
XLogP4.47
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.41
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[C-[2-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-3-methylcyclopropyl]sulfanyl-N-methylcarbonimidoyl]carbamate
CID 145255357
tert-butyl 3-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidine-1-carboxylate
CID 172644955
tert-butyl N-[[2-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetyl]amino]carbamate
CID 146676052
tert-butyl N-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 66980292
tert-butyl N-[(3S)-1-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-oxopyrrolidin-3-yl]carbamate
CID 91048658
ditert-butyl (2R)-6-amino-8-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5,8-dimethyl-4,4-dioxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-ene-1,2-dicarboxylate
CID 142379344
tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 123566477
tert-butyl N-[(1R)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
CID 155905141
tert-butyl N-[(5R)-5-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate
CID 142379359
tert-butyl N-[[1-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]carbamate
CID 131743027
methyl 3-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoate
CID 156757983
tert-butyl N-[[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 59219171

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[C-[(3S)-2-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methylcyclopropyl]sulfanyl-N-methylcarbonimidoyl]carbamate?
The IUPAC name of tert-butyl N-[C-[(3S)-2-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methylcyclopropyl]sulfanyl-N-methylcarbonimidoyl]carbamate (CID 145255343) is tert-butyl N-[C-[(3S)-2-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methylcyclopropyl]sulfanyl-N-methylcarbonimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[C-[(3S)-2-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methylcyclopropyl]sulfanyl-N-methylcarbonimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[C-[(3S)-2-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methylcyclopropyl]sulfanyl-N-methylcarbonimidoyl]carbamate is C/N=C(\NC(=O)OC(C)(C)C)SC1C(c2cc(B3OC(C)(C)C(C)(C)O3)ccc2F)[C@@H]1C.
What is the InChIKey of tert-butyl N-[C-[(3S)-2-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methylcyclopropyl]sulfanyl-N-methylcarbonimidoyl]carbamate?
The InChIKey is COPZMHQMRRXRLD-TZYSRNFLSA-N. The full InChI is InChI=1S/C23H34BFN2O4S/c1-13-17(18(13)32-19(26-9)27-20(28)29-21(2,3)4)15-12-14(10-11-16(15)25)24-30-22(5,6)23(7,8)31-24/h10-13,17-18H,1-9H3,(H,26,27,28)/t13-,17?,18?/m0/s1.
What are the key properties of tert-butyl N-[C-[(3S)-2-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methylcyclopropyl]sulfanyl-N-methylcarbonimidoyl]carbamate?
tert-butyl N-[C-[(3S)-2-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methylcyclopropyl]sulfanyl-N-methylcarbonimidoyl]carbamate has a molecular weight of 464.41 g/mol, XLogP of 4.47, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[C-[(3S)-2-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-methylcyclopropyl]sulfanyl-N-methylcarbonimidoyl]carbamate is sourced from PubChem (CID 145255343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).