tert-butyl N-[3-[5-(1,3-dioxolan-2-yl)thiophen-3-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate

C21H32BNO6S — CID 170809763

IUPACtert-butyl N-[3-[5-(1,3-dioxolan-2-yl)thiophen-3-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=Cc1csc(C2OCCO2)c1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C21H32BNO6S/c1-19(2,3)27-18(24)23-12-15(22-28-20(4,5)21(6,7)29-22)10-14-11-16(30-13-14)17-25-8-9-26-17/h10-11,13,17H,8-9,12H2,1-7H3,(H,23,24)
InChIKeyHICQNPACZBPSBH-UHFFFAOYSA-N
MW437.37 g/mol
LogP4.33
Rot. Bonds5

About tert-butyl N-[3-[5-(1,3-dioxolan-2-yl)thiophen-3-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate

tert-butyl N-[3-[5-(1,3-dioxolan-2-yl)thiophen-3-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (PubChem CID 170809763) has the molecular formula C21H32BNO6S and a molecular weight of 437.37 g/mol. Its IUPAC name is tert-butyl N-[3-[5-(1,3-dioxolan-2-yl)thiophen-3-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[5-(1,3-dioxolan-2-yl)thiophen-3-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
PubChem CID170809763
Molecular FormulaC21H32BNO6S
Molecular Weight437.37 g/mol
Exact Mass437.20
IUPAC Nametert-butyl N-[3-[5-(1,3-dioxolan-2-yl)thiophen-3-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=Cc1csc(C2OCCO2)c1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C21H32BNO6S/c1-19(2,3)27-18(24)23-12-15(22-28-20(4,5)21(6,7)29-22)10-14-11-16(30-13-14)17-25-8-9-26-17/h10-11,13,17H,8-9,12H2,1-7H3,(H,23,24)
InChIKeyHICQNPACZBPSBH-UHFFFAOYSA-N
XLogP4.33
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.37
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-(5-formylthiophen-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809018
tert-butyl N-[3-(3,5-dichlorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809163
tert-butyl N-[3-(5-chloro-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809053
tert-butyl N-[3-(2,6-dimethyl-4-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809323
2,6-dimethyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid
CID 170810087
tert-butyl N-[3-(2-fluoropyrimidin-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809029
tert-butyl N-[3-[4-(hydroxymethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809203
tert-butyl N-[3-(1-methylpyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170808990
tert-butyl N-[3-[4-(cyclopropylcarbamoyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170810308
5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyrimidine-2-carboxylic acid
CID 170809569
tert-butyl N-[3-(3-oxo-4H-1,4-benzoxazin-7-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170810255
tert-butyl N-[3-(3-amino-4-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809698

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[5-(1,3-dioxolan-2-yl)thiophen-3-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[3-[5-(1,3-dioxolan-2-yl)thiophen-3-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (CID 170809763) is tert-butyl N-[3-[5-(1,3-dioxolan-2-yl)thiophen-3-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[5-(1,3-dioxolan-2-yl)thiophen-3-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[5-(1,3-dioxolan-2-yl)thiophen-3-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is CC(C)(C)OC(=O)NCC(=Cc1csc(C2OCCO2)c1)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of tert-butyl N-[3-[5-(1,3-dioxolan-2-yl)thiophen-3-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
The InChIKey is HICQNPACZBPSBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32BNO6S/c1-19(2,3)27-18(24)23-12-15(22-28-20(4,5)21(6,7)29-22)10-14-11-16(30-13-14)17-25-8-9-26-17/h10-11,13,17H,8-9,12H2,1-7H3,(H,23,24).
What are the key properties of tert-butyl N-[3-[5-(1,3-dioxolan-2-yl)thiophen-3-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
tert-butyl N-[3-[5-(1,3-dioxolan-2-yl)thiophen-3-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate has a molecular weight of 437.37 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[5-(1,3-dioxolan-2-yl)thiophen-3-yl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is sourced from PubChem (CID 170809763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).