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

C21H30BFN2O5 — CID 91048658

IUPACtert-butyl N-[(3S)-1-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-oxopyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCN(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2F)C1=O
InChIInChI=1S/C21H30BFN2O5/c1-19(2,3)28-18(27)24-15-10-11-25(17(15)26)16-9-8-13(12-14(16)23)22-29-20(4,5)21(6,7)30-22/h8-9,12,15H,10-11H2,1-7H3,(H,24,27)/t15-/m0/s1
InChIKeyNFXGSBIDGGQQCH-HNNXBMFYSA-N
MW420.29 g/mol
LogP2.75
Rot. Bonds3

About 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

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 (PubChem CID 91048658) has the molecular formula C21H30BFN2O5 and a molecular weight of 420.29 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-oxopyrrolidin-3-yl]carbamate
PubChem CID91048658
Molecular FormulaC21H30BFN2O5
Molecular Weight420.29 g/mol
Exact Mass420.22
IUPAC Nametert-butyl N-[(3S)-1-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-oxopyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCN(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2F)C1=O
InChIInChI=1S/C21H30BFN2O5/c1-19(2,3)28-18(27)24-15-10-11-25(17(15)26)16-9-8-13(12-14(16)23)22-29-20(4,5)21(6,7)30-22/h8-9,12,15H,10-11H2,1-7H3,(H,24,27)/t15-/m0/s1
InChIKeyNFXGSBIDGGQQCH-HNNXBMFYSA-N
XLogP2.75
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.29
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(3S)-1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]carbamate
CID 95623664
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CID 58689343
benzyl 3-fluoro-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]benzoate
CID 58668676
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-[[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
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CID 169422679
tert-butyl N-[(1R)-7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]carbamate
CID 140875269
(2,2-dimethyl-1-sulfonylpropyl)-[2-[3-fluoro-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]phenyl]phenyl]carbamic acid
CID 87981196
tert-butyl N-[2-(4-cyclohexylpiperazin-1-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
CID 140760059
tert-butyl N-[(3S)-1-(1,2-oxazol-3-yl)-2-oxopyrrolidin-3-yl]carbamate
CID 15437365
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CID 172644955

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N[C@H]1CCN(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2F)C1=O.
What is the InChIKey of 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?
The InChIKey is NFXGSBIDGGQQCH-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H30BFN2O5/c1-19(2,3)28-18(27)24-15-10-11-25(17(15)26)16-9-8-13(12-14(16)23)22-29-20(4,5)21(6,7)30-22/h8-9,12,15H,10-11H2,1-7H3,(H,24,27)/t15-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 420.29 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91048658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).