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

C19H30BNO4 — CID 142432978

IUPACtert-butyl N-[(1S)-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)c1ccccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C19H30BNO4/c1-13(21-16(22)23-17(2,3)4)14-11-9-10-12-15(14)20-24-18(5,6)19(7,8)25-20/h9-13H,1-8H3,(H,21,22)/t13-/m0/s1
InChIKeyULIOYANVXOIJHO-ZDUSSCGKSA-N
MW347.26 g/mol
LogP3.57
Rot. Bonds3

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

tert-butyl N-[(1S)-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate (PubChem CID 142432978) has the molecular formula C19H30BNO4 and a molecular weight of 347.26 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate
PubChem CID142432978
Molecular FormulaC19H30BNO4
Molecular Weight347.26 g/mol
Exact Mass347.23
IUPAC Nametert-butyl N-[(1S)-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)c1ccccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C19H30BNO4/c1-13(21-16(22)23-17(2,3)4)14-11-9-10-12-15(14)20-24-18(5,6)19(7,8)25-20/h9-13H,1-8H3,(H,21,22)/t13-/m0/s1
InChIKeyULIOYANVXOIJHO-ZDUSSCGKSA-N
XLogP3.57
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.26
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate (CID 142432978) is tert-butyl N-[(1S)-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate is C[C@H](NC(=O)OC(C)(C)C)c1ccccc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of tert-butyl N-[(1S)-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate?
The InChIKey is ULIOYANVXOIJHO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H30BNO4/c1-13(21-16(22)23-17(2,3)4)14-11-9-10-12-15(14)20-24-18(5,6)19(7,8)25-20/h9-13H,1-8H3,(H,21,22)/t13-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate?
tert-butyl N-[(1S)-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate has a molecular weight of 347.26 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate is sourced from PubChem (CID 142432978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).