tert-butyl N-[(R)-(4-fluorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]carbamate

C18H27BFNO4 — CID 154719648

IUPACtert-butyl N-[(R)-(4-fluorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](B1OC(C)(C)C(C)(C)O1)c1ccc(F)cc1
InChIInChI=1S/C18H27BFNO4/c1-16(2,3)23-15(22)21-14(12-8-10-13(20)11-9-12)19-24-17(4,5)18(6,7)25-19/h8-11,14H,1-7H3,(H,21,22)/t14-/m0/s1
InChIKeyWXNWSJCNUNLYOQ-AWEZNQCLSA-N
MW351.23 g/mol
LogP4.02
Rot. Bonds3

About tert-butyl N-[(R)-(4-fluorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]carbamate

tert-butyl N-[(R)-(4-fluorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]carbamate (PubChem CID 154719648) has the molecular formula C18H27BFNO4 and a molecular weight of 351.23 g/mol. Its IUPAC name is tert-butyl N-[(R)-(4-fluorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(R)-(4-fluorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]carbamate
PubChem CID154719648
Molecular FormulaC18H27BFNO4
Molecular Weight351.23 g/mol
Exact Mass351.20
IUPAC Nametert-butyl N-[(R)-(4-fluorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](B1OC(C)(C)C(C)(C)O1)c1ccc(F)cc1
InChIInChI=1S/C18H27BFNO4/c1-16(2,3)23-15(22)21-14(12-8-10-13(20)11-9-12)19-24-17(4,5)18(6,7)25-19/h8-11,14H,1-7H3,(H,21,22)/t14-/m0/s1
InChIKeyWXNWSJCNUNLYOQ-AWEZNQCLSA-N
XLogP4.02
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.23
LogP ≤ 54.02
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

tert-butyl N-[1-(4-fluorophenyl)ethyl]carbamate
CID 63787964
tert-butyl N-[(1R)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]carbamate
CID 167729474
tert-butyl N-[(S)-cyano-(4-fluorophenyl)methyl]carbamate
CID 51723373
(3R)-3-(4-fluorophenyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 125458102
3-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2734583
tert-butyl N-[2-acetyl-1-(4-fluorophenyl)-3-oxobutyl]carbamate
CID 58900587
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoic acid
CID 66961775
prop-2-ynyl (2R)-2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 46703414
methyl (3R)-3-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 118046253
tert-butyl N-[1-(4-fluorophenyl)-3-oxopropyl]carbamate
CID 87517923
3-(4-fluorophenyl)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 167741154
tert-butyl N-[2-[di(propan-2-yl)amino]-1-(4-fluorophenyl)-2-oxoethyl]carbamate
CID 22959070

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(R)-(4-fluorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(R)-(4-fluorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]carbamate (CID 154719648) is tert-butyl N-[(R)-(4-fluorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(R)-(4-fluorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(R)-(4-fluorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]carbamate is CC(C)(C)OC(=O)N[C@H](B1OC(C)(C)C(C)(C)O1)c1ccc(F)cc1.
What is the InChIKey of tert-butyl N-[(R)-(4-fluorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]carbamate?
The InChIKey is WXNWSJCNUNLYOQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H27BFNO4/c1-16(2,3)23-15(22)21-14(12-8-10-13(20)11-9-12)19-24-17(4,5)18(6,7)25-19/h8-11,14H,1-7H3,(H,21,22)/t14-/m0/s1.
What are the key properties of tert-butyl N-[(R)-(4-fluorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]carbamate?
tert-butyl N-[(R)-(4-fluorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]carbamate has a molecular weight of 351.23 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(R)-(4-fluorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]carbamate is sourced from PubChem (CID 154719648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).