tert-butyl 1-[[6-cyclopropyl-2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylate

C33H43BN2O5 — CID 167437022

IUPACtert-butyl 1-[[6-cyclopropyl-2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylate
SMILESCc1c(B2OC(C)(C)C(C)(C)O2)cccc1-c1nc2cc(CN3CCC(C(=O)OC(C)(C)C)C3)c(C3CC3)cc2o1
InChIInChI=1S/C33H43BN2O5/c1-20-24(10-9-11-26(20)34-40-32(5,6)33(7,8)41-34)29-35-27-16-23(25(21-12-13-21)17-28(27)38-29)19-36-15-14-22(18-36)30(37)39-31(2,3)4/h9-11,16-17,21-22H,12-15,18-19H2,1-8H3
InChIKeyYOOATWQHBIVKAI-UHFFFAOYSA-N
MW558.53 g/mol
LogP6.14
Rot. Bonds6

About tert-butyl 1-[[6-cyclopropyl-2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylate

tert-butyl 1-[[6-cyclopropyl-2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylate (PubChem CID 167437022) has the molecular formula C33H43BN2O5 and a molecular weight of 558.53 g/mol. Its IUPAC name is tert-butyl 1-[[6-cyclopropyl-2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[[6-cyclopropyl-2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylate
PubChem CID167437022
Molecular FormulaC33H43BN2O5
Molecular Weight558.53 g/mol
Exact Mass558.33
IUPAC Nametert-butyl 1-[[6-cyclopropyl-2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylate
SMILESCc1c(B2OC(C)(C)C(C)(C)O2)cccc1-c1nc2cc(CN3CCC(C(=O)OC(C)(C)C)C3)c(C3CC3)cc2o1
InChIInChI=1S/C33H43BN2O5/c1-20-24(10-9-11-26(20)34-40-32(5,6)33(7,8)41-34)29-35-27-16-23(25(21-12-13-21)17-28(27)38-29)19-36-15-14-22(18-36)30(37)39-31(2,3)4/h9-11,16-17,21-22H,12-15,18-19H2,1-8H3
InChIKeyYOOATWQHBIVKAI-UHFFFAOYSA-N
XLogP6.14
TPSA74.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.53
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 1-[[6-cyclopropyl-2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[[6-cyclopropyl-2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylate?
The IUPAC name of tert-butyl 1-[[6-cyclopropyl-2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylate (CID 167437022) is tert-butyl 1-[[6-cyclopropyl-2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for tert-butyl 1-[[6-cyclopropyl-2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylate?
The canonical SMILES for tert-butyl 1-[[6-cyclopropyl-2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylate is Cc1c(B2OC(C)(C)C(C)(C)O2)cccc1-c1nc2cc(CN3CCC(C(=O)OC(C)(C)C)C3)c(C3CC3)cc2o1.
What is the InChIKey of tert-butyl 1-[[6-cyclopropyl-2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylate?
The InChIKey is YOOATWQHBIVKAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43BN2O5/c1-20-24(10-9-11-26(20)34-40-32(5,6)33(7,8)41-34)29-35-27-16-23(25(21-12-13-21)17-28(27)38-29)19-36-15-14-22(18-36)30(37)39-31(2,3)4/h9-11,16-17,21-22H,12-15,18-19H2,1-8H3.
What are the key properties of tert-butyl 1-[[6-cyclopropyl-2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylate?
tert-butyl 1-[[6-cyclopropyl-2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylate has a molecular weight of 558.53 g/mol, XLogP of 6.14, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[[6-cyclopropyl-2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 167437022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).