tert-butyl (3S,4R)-3-fluoro-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyrrolidine-1-carboxylate

C18H29BFN3O4 — CID 155903967

IUPACtert-butyl (3S,4R)-3-fluoro-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](n2cc(B3OC(C)(C)C(C)(C)O3)cn2)[C@@H](F)C1
InChIInChI=1S/C18H29BFN3O4/c1-16(2,3)25-15(24)22-10-13(20)14(11-22)23-9-12(8-21-23)19-26-17(4,5)18(6,7)27-19/h8-9,13-14H,10-11H2,1-7H3/t13-,14+/m0/s1
InChIKeyGMDBDUYYOZCYKC-UONOGXRCSA-N
MW381.26 g/mol
LogP2.31
Rot. Bonds2

About tert-butyl (3S,4R)-3-fluoro-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyrrolidine-1-carboxylate

tert-butyl (3S,4R)-3-fluoro-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyrrolidine-1-carboxylate (PubChem CID 155903967) has the molecular formula C18H29BFN3O4 and a molecular weight of 381.26 g/mol. Its IUPAC name is tert-butyl (3S,4R)-3-fluoro-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-3-fluoro-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyrrolidine-1-carboxylate
PubChem CID155903967
Molecular FormulaC18H29BFN3O4
Molecular Weight381.26 g/mol
Exact Mass381.22
IUPAC Nametert-butyl (3S,4R)-3-fluoro-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](n2cc(B3OC(C)(C)C(C)(C)O3)cn2)[C@@H](F)C1
InChIInChI=1S/C18H29BFN3O4/c1-16(2,3)25-15(24)22-10-13(20)14(11-22)23-9-12(8-21-23)19-26-17(4,5)18(6,7)27-19/h8-9,13-14H,10-11H2,1-7H3/t13-,14+/m0/s1
InChIKeyGMDBDUYYOZCYKC-UONOGXRCSA-N
XLogP2.31
TPSA65.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.26
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl (3S,4R)-3-fluoro-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole-1-carboxylate
CID 16217654
tert-butyl 4-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl]piperidine-1-carboxylate
CID 45480279
tert-Butyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl]azetidine-1-carboxylate
CID 54576812
(S)-(1-(1-(tert-Butoxycarbonyl)pyrrolidin-3-yl)-1H-pyrazol-4-yl)boronic acid pinacol ester
CID 57812584
tert-butyl 4-{[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl]methyl}piperidine-1-carboxylate
CID 59392625
(1-((1-(tert-Butoxycarbonyl)azetidin-3-yl)methyl)-1H-pyrazol-4-yl)boronic acid pinacol ester
CID 59599447
(R)-(1-(1-(tert-Butoxycarbonyl)pyrrolidin-3-yl)-1H-pyrazol-4-yl)boronic acid pinacol ester
CID 67402459
tert-butyl 3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl]azetidine-1-carboxylate
CID 71259277
(1-(1-(t-Butoxycarbonyl)azetidin-3-yl)-1H-pyrazol-5-yl)boronic acid pinacol ester
CID 72208247
tert-butyl (2R)-2-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]pyrrolidine-1-carboxylate
CID 126829238
tert-butyl 3-(2-fluoroethyl)-3-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl)azetidine-1-carboxylate
CID 86729212
tert-Butyl 3-fluoro-4-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl)piperidine-1-carboxylate
CID 89713467

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-3-fluoro-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-3-fluoro-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyrrolidine-1-carboxylate (CID 155903967) is tert-butyl (3S,4R)-3-fluoro-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-3-fluoro-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-3-fluoro-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](n2cc(B3OC(C)(C)C(C)(C)O3)cn2)[C@@H](F)C1.
What is the InChIKey of tert-butyl (3S,4R)-3-fluoro-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyrrolidine-1-carboxylate?
The InChIKey is GMDBDUYYOZCYKC-UONOGXRCSA-N. The full InChI is InChI=1S/C18H29BFN3O4/c1-16(2,3)25-15(24)22-10-13(20)14(11-22)23-9-12(8-21-23)19-26-17(4,5)18(6,7)27-19/h8-9,13-14H,10-11H2,1-7H3/t13-,14+/m0/s1.
What are the key properties of tert-butyl (3S,4R)-3-fluoro-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyrrolidine-1-carboxylate?
tert-butyl (3S,4R)-3-fluoro-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyrrolidine-1-carboxylate has a molecular weight of 381.26 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-3-fluoro-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 155903967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).