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

C21H32BNO4S — CID 170809110

IUPACtert-butyl N-[3-[3-(sulfanylmethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=Cc1cccc(CS)c1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C21H32BNO4S/c1-19(2,3)25-18(24)23-13-17(12-15-9-8-10-16(11-15)14-28)22-26-20(4,5)21(6,7)27-22/h8-12,28H,13-14H2,1-7H3,(H,23,24)
InChIKeyCRVUPCNFTPAOCW-UHFFFAOYSA-N
MW405.37 g/mol
LogP4.66
Rot. Bonds5

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

tert-butyl N-[3-[3-(sulfanylmethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (PubChem CID 170809110) has the molecular formula C21H32BNO4S and a molecular weight of 405.37 g/mol. Its IUPAC name is tert-butyl N-[3-[3-(sulfanylmethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[3-(sulfanylmethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
PubChem CID170809110
Molecular FormulaC21H32BNO4S
Molecular Weight405.37 g/mol
Exact Mass405.21
IUPAC Nametert-butyl N-[3-[3-(sulfanylmethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=Cc1cccc(CS)c1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C21H32BNO4S/c1-19(2,3)25-18(24)23-13-17(12-15-9-8-10-16(11-15)14-28)22-26-20(4,5)21(6,7)27-22/h8-12,28H,13-14H2,1-7H3,(H,23,24)
InChIKeyCRVUPCNFTPAOCW-UHFFFAOYSA-N
XLogP4.66
TPSA56.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.37
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-[3-(hydroxymethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809208
tert-butyl N-[3-(3-cyanophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809310
tert-butyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[3-(2,2,2-trifluoroacetyl)phenyl]prop-2-enyl]carbamate
CID 170810334
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-(4-bromo-3-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170810517
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-(4-fluoro-3-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809116
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
tert-butyl N-[3-(4-propylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809417
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
tert-butyl N-[3-(4-acetyl-3-hydroxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809873
tert-butyl N-[3-(3-acetyl-4-aminophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170810016

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[3-(sulfanylmethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[3-[3-(sulfanylmethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (CID 170809110) is tert-butyl N-[3-[3-(sulfanylmethyl)phenyl]-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-[3-(sulfanylmethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[3-(sulfanylmethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is CC(C)(C)OC(=O)NCC(=Cc1cccc(CS)c1)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of tert-butyl N-[3-[3-(sulfanylmethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
The InChIKey is CRVUPCNFTPAOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32BNO4S/c1-19(2,3)25-18(24)23-13-17(12-15-9-8-10-16(11-15)14-28)22-26-20(4,5)21(6,7)27-22/h8-12,28H,13-14H2,1-7H3,(H,23,24).
What are the key properties of tert-butyl N-[3-[3-(sulfanylmethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
tert-butyl N-[3-[3-(sulfanylmethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate has a molecular weight of 405.37 g/mol, XLogP of 4.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[3-(sulfanylmethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is sourced from PubChem (CID 170809110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).