tert-butyl N-[(1S)-2-[(3S)-3-fluoropyrrolidin-1-yl]-2-oxo-1-[(1S)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]ethyl]carbamate

C26H38BFN2O5 — CID 140511938

IUPACtert-butyl N-[(1S)-2-[(3S)-3-fluoropyrrolidin-1-yl]-2-oxo-1-[(1S)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)N1CC[C@H](F)C1)[C@H]1CCc2cc(B3OC(C)(C)C(C)(C)O3)ccc21
InChIInChI=1S/C26H38BFN2O5/c1-24(2,3)33-23(32)29-21(22(31)30-13-12-18(28)15-30)20-10-8-16-14-17(9-11-19(16)20)27-34-25(4,5)26(6,7)35-27/h9,11,14,18,20-21H,8,10,12-13,15H2,1-7H3,(H,29,32)/t18-,20-,21-/m0/s1
InChIKeyVHCXSIBVLVZQOL-JBACZVJFSA-N
MW488.41 g/mol
LogP3.48
Rot. Bonds4

About tert-butyl N-[(1S)-2-[(3S)-3-fluoropyrrolidin-1-yl]-2-oxo-1-[(1S)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]ethyl]carbamate

tert-butyl N-[(1S)-2-[(3S)-3-fluoropyrrolidin-1-yl]-2-oxo-1-[(1S)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]ethyl]carbamate (PubChem CID 140511938) has the molecular formula C26H38BFN2O5 and a molecular weight of 488.41 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-[(3S)-3-fluoropyrrolidin-1-yl]-2-oxo-1-[(1S)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-2-[(3S)-3-fluoropyrrolidin-1-yl]-2-oxo-1-[(1S)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]ethyl]carbamate
PubChem CID140511938
Molecular FormulaC26H38BFN2O5
Molecular Weight488.41 g/mol
Exact Mass488.29
IUPAC Nametert-butyl N-[(1S)-2-[(3S)-3-fluoropyrrolidin-1-yl]-2-oxo-1-[(1S)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)N1CC[C@H](F)C1)[C@H]1CCc2cc(B3OC(C)(C)C(C)(C)O3)ccc21
InChIInChI=1S/C26H38BFN2O5/c1-24(2,3)33-23(32)29-21(22(31)30-13-12-18(28)15-30)20-10-8-16-14-17(9-11-19(16)20)27-34-25(4,5)26(6,7)35-27/h9,11,14,18,20-21H,8,10,12-13,15H2,1-7H3,(H,29,32)/t18-,20-,21-/m0/s1
InChIKeyVHCXSIBVLVZQOL-JBACZVJFSA-N
XLogP3.48
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.41
LogP ≤ 53.48
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

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tert-butyl N-[(2S)-1-oxo-1-[(3S)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylpyrrolidin-1-yl]propan-2-yl]carbamate
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tert-butyl N-[(2S)-1-[(3R)-3-[methyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
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tert-butyl N-[(2R)-1-[(3R)-3-[methyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
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tert-butyl N-[(2S)-1-[(3S)-3-[cyclopropyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
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tert-butyl N-[(2S)-1-[(3S)-3-[[methyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 99934931

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-[(3S)-3-fluoropyrrolidin-1-yl]-2-oxo-1-[(1S)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-2-[(3S)-3-fluoropyrrolidin-1-yl]-2-oxo-1-[(1S)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]ethyl]carbamate (CID 140511938) is tert-butyl N-[(1S)-2-[(3S)-3-fluoropyrrolidin-1-yl]-2-oxo-1-[(1S)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-2-[(3S)-3-fluoropyrrolidin-1-yl]-2-oxo-1-[(1S)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-2-[(3S)-3-fluoropyrrolidin-1-yl]-2-oxo-1-[(1S)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]ethyl]carbamate is CC(C)(C)OC(=O)N[C@H](C(=O)N1CC[C@H](F)C1)[C@H]1CCc2cc(B3OC(C)(C)C(C)(C)O3)ccc21.
What is the InChIKey of tert-butyl N-[(1S)-2-[(3S)-3-fluoropyrrolidin-1-yl]-2-oxo-1-[(1S)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]ethyl]carbamate?
The InChIKey is VHCXSIBVLVZQOL-JBACZVJFSA-N. The full InChI is InChI=1S/C26H38BFN2O5/c1-24(2,3)33-23(32)29-21(22(31)30-13-12-18(28)15-30)20-10-8-16-14-17(9-11-19(16)20)27-34-25(4,5)26(6,7)35-27/h9,11,14,18,20-21H,8,10,12-13,15H2,1-7H3,(H,29,32)/t18-,20-,21-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-2-[(3S)-3-fluoropyrrolidin-1-yl]-2-oxo-1-[(1S)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]ethyl]carbamate?
tert-butyl N-[(1S)-2-[(3S)-3-fluoropyrrolidin-1-yl]-2-oxo-1-[(1S)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]ethyl]carbamate has a molecular weight of 488.41 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-2-[(3S)-3-fluoropyrrolidin-1-yl]-2-oxo-1-[(1S)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]ethyl]carbamate is sourced from PubChem (CID 140511938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).