tert-butyl N-[2-[methyl-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]amino]propyl]carbamate

C18H35BN2O4 — CID 174072947

IUPACtert-butyl N-[2-[methyl-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]amino]propyl]carbamate
SMILESCC(CNC(=O)OC(C)(C)C)N(C)C/C=C/B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H35BN2O4/c1-14(13-20-15(22)23-16(2,3)4)21(9)12-10-11-19-24-17(5,6)18(7,8)25-19/h10-11,14H,12-13H2,1-9H3,(H,20,22)/b11-10+
InChIKeyBLFJOQHDBNRFKS-ZHACJKMWSA-N
MW354.30 g/mol
LogP3.02
Rot. Bonds6

About tert-butyl N-[2-[methyl-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]amino]propyl]carbamate

tert-butyl N-[2-[methyl-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]amino]propyl]carbamate (PubChem CID 174072947) has the molecular formula C18H35BN2O4 and a molecular weight of 354.30 g/mol. Its IUPAC name is tert-butyl N-[2-[methyl-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[methyl-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]amino]propyl]carbamate
PubChem CID174072947
Molecular FormulaC18H35BN2O4
Molecular Weight354.30 g/mol
Exact Mass354.27
IUPAC Nametert-butyl N-[2-[methyl-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]amino]propyl]carbamate
SMILESCC(CNC(=O)OC(C)(C)C)N(C)C/C=C/B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H35BN2O4/c1-14(13-20-15(22)23-16(2,3)4)21(9)12-10-11-19-24-17(5,6)18(7,8)25-19/h10-11,14H,12-13H2,1-9H3,(H,20,22)/b11-10+
InChIKeyBLFJOQHDBNRFKS-ZHACJKMWSA-N
XLogP3.02
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.30
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-methylpropan-2-yl)oxycarbonyl-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]amino]butanoic acid
CID 174053032
tert-butyl [(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] carbonate
CID 25023111
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(E)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-5-enyl]carbamate
CID 155738497
tert-butyl N-[2-[2-(dimethylamino)propylamino]propyl]carbamate
CID 103389411
tert-butyl N-(2-oxoethyl)-N-[(E)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enyl]carbamate
CID 174072908
tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-2-yl]carbamate
CID 167727881
tert-butyl N-[2-[(1-hydroxycyclohexyl)-methylamino]propyl]carbamate
CID 141142684
tert-butyl N-[(Z)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-3-enyl]carbamate
CID 163711791
tert-butyl N-[(2S)-2-fluoro-3-methylbutyl]carbamate
CID 144625472
tert-butyl N-(2-methyl-3-oxopropyl)carbamate
CID 19791000
tert-butyl N-[(1R)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]carbamate
CID 167729474
tert-butyl N-[(E)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-3-en-4-yl]carbamate
CID 174043370

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[methyl-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[2-[methyl-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]amino]propyl]carbamate (CID 174072947) is tert-butyl N-[2-[methyl-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[methyl-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[methyl-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]amino]propyl]carbamate is CC(CNC(=O)OC(C)(C)C)N(C)C/C=C/B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of tert-butyl N-[2-[methyl-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]amino]propyl]carbamate?
The InChIKey is BLFJOQHDBNRFKS-ZHACJKMWSA-N. The full InChI is InChI=1S/C18H35BN2O4/c1-14(13-20-15(22)23-16(2,3)4)21(9)12-10-11-19-24-17(5,6)18(7,8)25-19/h10-11,14H,12-13H2,1-9H3,(H,20,22)/b11-10+.
What are the key properties of tert-butyl N-[2-[methyl-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]amino]propyl]carbamate?
tert-butyl N-[2-[methyl-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]amino]propyl]carbamate has a molecular weight of 354.30 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[methyl-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]amino]propyl]carbamate is sourced from PubChem (CID 174072947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).