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

C16H27BN4O4 — CID 170808978

IUPACtert-butyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(1H-1,2,4-triazol-5-yl)prop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=Cc1ncn[nH]1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H27BN4O4/c1-14(2,3)23-13(22)18-9-11(8-12-19-10-20-21-12)17-24-15(4,5)16(6,7)25-17/h8,10H,9H2,1-7H3,(H,18,22)(H,19,20,21)
InChIKeyBCDNPXKAOUEJEM-UHFFFAOYSA-N
MW350.23 g/mol
LogP2.34
Rot. Bonds4

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

tert-butyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(1H-1,2,4-triazol-5-yl)prop-2-enyl]carbamate (PubChem CID 170808978) has the molecular formula C16H27BN4O4 and a molecular weight of 350.23 g/mol. Its IUPAC name is tert-butyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(1H-1,2,4-triazol-5-yl)prop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(1H-1,2,4-triazol-5-yl)prop-2-enyl]carbamate
PubChem CID170808978
Molecular FormulaC16H27BN4O4
Molecular Weight350.23 g/mol
Exact Mass350.21
IUPAC Nametert-butyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(1H-1,2,4-triazol-5-yl)prop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=Cc1ncn[nH]1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H27BN4O4/c1-14(2,3)23-13(22)18-9-11(8-12-19-10-20-21-12)17-24-15(4,5)16(6,7)25-17/h8,10H,9H2,1-7H3,(H,18,22)(H,19,20,21)
InChIKeyBCDNPXKAOUEJEM-UHFFFAOYSA-N
XLogP2.34
TPSA98.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.23
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-(5-hydroxypyrimidin-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809051
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
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-(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-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170810561
tert-butyl N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809068
tert-butyl N-[3-(2,6-dimethyl-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809321
tert-butyl N-[3-(4-amino-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809046
tert-butyl N-[3-(6-methoxy-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809362
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-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,4,6-trimethylphenyl)prop-2-enyl]carbamate
CID 170809423
tert-butyl N-[3-(2-fluoro-3-methyl-4-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170810528

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(1H-1,2,4-triazol-5-yl)prop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(1H-1,2,4-triazol-5-yl)prop-2-enyl]carbamate (CID 170808978) is tert-butyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(1H-1,2,4-triazol-5-yl)prop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(1H-1,2,4-triazol-5-yl)prop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(1H-1,2,4-triazol-5-yl)prop-2-enyl]carbamate is CC(C)(C)OC(=O)NCC(=Cc1ncn[nH]1)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of tert-butyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(1H-1,2,4-triazol-5-yl)prop-2-enyl]carbamate?
The InChIKey is BCDNPXKAOUEJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27BN4O4/c1-14(2,3)23-13(22)18-9-11(8-12-19-10-20-21-12)17-24-15(4,5)16(6,7)25-17/h8,10H,9H2,1-7H3,(H,18,22)(H,19,20,21).
What are the key properties of tert-butyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(1H-1,2,4-triazol-5-yl)prop-2-enyl]carbamate?
tert-butyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(1H-1,2,4-triazol-5-yl)prop-2-enyl]carbamate has a molecular weight of 350.23 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(1H-1,2,4-triazol-5-yl)prop-2-enyl]carbamate is sourced from PubChem (CID 170808978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).