tert-butyl N-[1-[(2S)-2-cyanopyrrolidin-1-yl]-3-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-oxopropan-2-yl]carbamate

C25H35BFN3O5 — CID 66822312

IUPACtert-butyl N-[1-[(2S)-2-cyanopyrrolidin-1-yl]-3-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1F)C(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C25H35BFN3O5/c1-23(2,3)33-22(32)29-20(21(31)30-12-8-9-18(30)15-28)13-16-10-11-17(14-19(16)27)26-34-24(4,5)25(6,7)35-26/h10-11,14,18,20H,8-9,12-13H2,1-7H3,(H,29,32)/t18-,20?/m0/s1
InChIKeyKHCKAQJTHAEGAI-LROBGIAVSA-N
MW487.38 g/mol
LogP3.08
Rot. Bonds5

About tert-butyl N-[1-[(2S)-2-cyanopyrrolidin-1-yl]-3-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[(2S)-2-cyanopyrrolidin-1-yl]-3-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-oxopropan-2-yl]carbamate (PubChem CID 66822312) has the molecular formula C25H35BFN3O5 and a molecular weight of 487.38 g/mol. Its IUPAC name is tert-butyl N-[1-[(2S)-2-cyanopyrrolidin-1-yl]-3-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(2S)-2-cyanopyrrolidin-1-yl]-3-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-oxopropan-2-yl]carbamate
PubChem CID66822312
Molecular FormulaC25H35BFN3O5
Molecular Weight487.38 g/mol
Exact Mass487.27
IUPAC Nametert-butyl N-[1-[(2S)-2-cyanopyrrolidin-1-yl]-3-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1F)C(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C25H35BFN3O5/c1-23(2,3)33-22(32)29-20(21(31)30-12-8-9-18(30)15-28)13-16-10-11-17(14-19(16)27)26-34-24(4,5)25(6,7)35-26/h10-11,14,18,20H,8-9,12-13H2,1-7H3,(H,29,32)/t18-,20?/m0/s1
InChIKeyKHCKAQJTHAEGAI-LROBGIAVSA-N
XLogP3.08
TPSA100.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.38
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[1-[(2S)-2-cyanopyrrolidin-1-yl]-3-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2S)-3-[4-[3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]propoxy]-2-fluorophenyl]-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 143776743
tert-butyl (2S)-3-[2,4-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 156758348
tert-butyl N-[(2S)-1-oxo-1-pyrrolidin-1-yl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]carbamate
CID 164946114
tert-butyl N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(2-fluoro-4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 66822386
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
tert-butyl N-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 66980292
methyl (3R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoyl]pyrrolidine-3-carboxylate
CID 168880501
tert-butyl N-[(2S)-6-(2-cyano-3-fluoroanilino)-1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate
CID 139926580
tert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 11441664
methyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoyl]diazinane-3-carboxylate
CID 175291898
tert-butyl N-[1-(2-cyanopyrrolidin-1-yl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1,4-dioxobutan-2-yl]carbamate
CID 68688349
tert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3-[(1S,4S)-5-(4-fluorophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate
CID 70932640

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(2S)-2-cyanopyrrolidin-1-yl]-3-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(2S)-2-cyanopyrrolidin-1-yl]-3-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-oxopropan-2-yl]carbamate (CID 66822312) is tert-butyl N-[1-[(2S)-2-cyanopyrrolidin-1-yl]-3-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(2S)-2-cyanopyrrolidin-1-yl]-3-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(2S)-2-cyanopyrrolidin-1-yl]-3-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)NC(Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1F)C(=O)N1CCC[C@H]1C#N.
What is the InChIKey of tert-butyl N-[1-[(2S)-2-cyanopyrrolidin-1-yl]-3-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-oxopropan-2-yl]carbamate?
The InChIKey is KHCKAQJTHAEGAI-LROBGIAVSA-N. The full InChI is InChI=1S/C25H35BFN3O5/c1-23(2,3)33-22(32)29-20(21(31)30-12-8-9-18(30)15-28)13-16-10-11-17(14-19(16)27)26-34-24(4,5)25(6,7)35-26/h10-11,14,18,20H,8-9,12-13H2,1-7H3,(H,29,32)/t18-,20?/m0/s1.
What are the key properties of tert-butyl N-[1-[(2S)-2-cyanopyrrolidin-1-yl]-3-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[(2S)-2-cyanopyrrolidin-1-yl]-3-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-oxopropan-2-yl]carbamate has a molecular weight of 487.38 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(2S)-2-cyanopyrrolidin-1-yl]-3-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 66822312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).