tert-butyl N-[(1R)-2-oxo-1-phenyl-2-[2-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoyl]pyrrolidin-1-yl]ethyl]carbamate

C30H40BN3O6 — CID 67239817

IUPACtert-butyl N-[(1R)-2-oxo-1-phenyl-2-[2-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoyl]pyrrolidin-1-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](C(=O)N1CCCC1C(=O)Nc1cccc(B2OC(C)(C)C(C)(C)O2)c1)c1ccccc1
InChIInChI=1S/C30H40BN3O6/c1-28(2,3)38-27(37)33-24(20-13-9-8-10-14-20)26(36)34-18-12-17-23(34)25(35)32-22-16-11-15-21(19-22)31-39-29(4,5)30(6,7)40-31/h8-11,13-16,19,23-24H,12,17-18H2,1-7H3,(H,32,35)(H,33,37)/t23?,24-/m1/s1
InChIKeySPMYWDJXYMICSW-XMMISQBUSA-N
MW549.48 g/mol
LogP4.18
Rot. Bonds6

About tert-butyl N-[(1R)-2-oxo-1-phenyl-2-[2-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoyl]pyrrolidin-1-yl]ethyl]carbamate

tert-butyl N-[(1R)-2-oxo-1-phenyl-2-[2-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoyl]pyrrolidin-1-yl]ethyl]carbamate (PubChem CID 67239817) has the molecular formula C30H40BN3O6 and a molecular weight of 549.48 g/mol. Its IUPAC name is tert-butyl N-[(1R)-2-oxo-1-phenyl-2-[2-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoyl]pyrrolidin-1-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-2-oxo-1-phenyl-2-[2-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoyl]pyrrolidin-1-yl]ethyl]carbamate
PubChem CID67239817
Molecular FormulaC30H40BN3O6
Molecular Weight549.48 g/mol
Exact Mass549.30
IUPAC Nametert-butyl N-[(1R)-2-oxo-1-phenyl-2-[2-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoyl]pyrrolidin-1-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](C(=O)N1CCCC1C(=O)Nc1cccc(B2OC(C)(C)C(C)(C)O2)c1)c1ccccc1
InChIInChI=1S/C30H40BN3O6/c1-28(2,3)38-27(37)33-24(20-13-9-8-10-14-20)26(36)34-18-12-17-23(34)25(35)32-22-16-11-15-21(19-22)31-39-29(4,5)30(6,7)40-31/h8-11,13-16,19,23-24H,12,17-18H2,1-7H3,(H,32,35)(H,33,37)/t23?,24-/m1/s1
InChIKeySPMYWDJXYMICSW-XMMISQBUSA-N
XLogP4.18
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.48
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-2-oxo-1-phenyl-2-[2-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoyl]pyrrolidin-1-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-2-oxo-1-phenyl-2-[2-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoyl]pyrrolidin-1-yl]ethyl]carbamate (CID 67239817) is tert-butyl N-[(1R)-2-oxo-1-phenyl-2-[2-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoyl]pyrrolidin-1-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-2-oxo-1-phenyl-2-[2-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoyl]pyrrolidin-1-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-2-oxo-1-phenyl-2-[2-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoyl]pyrrolidin-1-yl]ethyl]carbamate is CC(C)(C)OC(=O)N[C@@H](C(=O)N1CCCC1C(=O)Nc1cccc(B2OC(C)(C)C(C)(C)O2)c1)c1ccccc1.
What is the InChIKey of tert-butyl N-[(1R)-2-oxo-1-phenyl-2-[2-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoyl]pyrrolidin-1-yl]ethyl]carbamate?
The InChIKey is SPMYWDJXYMICSW-XMMISQBUSA-N. The full InChI is InChI=1S/C30H40BN3O6/c1-28(2,3)38-27(37)33-24(20-13-9-8-10-14-20)26(36)34-18-12-17-23(34)25(35)32-22-16-11-15-21(19-22)31-39-29(4,5)30(6,7)40-31/h8-11,13-16,19,23-24H,12,17-18H2,1-7H3,(H,32,35)(H,33,37)/t23?,24-/m1/s1.
What are the key properties of tert-butyl N-[(1R)-2-oxo-1-phenyl-2-[2-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoyl]pyrrolidin-1-yl]ethyl]carbamate?
tert-butyl N-[(1R)-2-oxo-1-phenyl-2-[2-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoyl]pyrrolidin-1-yl]ethyl]carbamate has a molecular weight of 549.48 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-2-oxo-1-phenyl-2-[2-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoyl]pyrrolidin-1-yl]ethyl]carbamate is sourced from PubChem (CID 67239817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).