N,N-di(propan-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopenta-2,4-diene-1-carboxamide

C18H30BNO3 — CID 102079512

IUPACN,N-di(propan-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopenta-2,4-diene-1-carboxamide
SMILESCC(C)N(C(=O)C1C=CC=C1B1OC(C)(C)C(C)(C)O1)C(C)C
InChIInChI=1S/C18H30BNO3/c1-12(2)20(13(3)4)16(21)14-10-9-11-15(14)19-22-17(5,6)18(7,8)23-19/h9-14H,1-8H3
InChIKeyIQGGPBQJWIWMGL-UHFFFAOYSA-N
MW319.25 g/mol
LogP3.38
Rot. Bonds4

About N,N-di(propan-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopenta-2,4-diene-1-carboxamide

N,N-di(propan-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopenta-2,4-diene-1-carboxamide (PubChem CID 102079512) has the molecular formula C18H30BNO3 and a molecular weight of 319.25 g/mol. Its IUPAC name is N,N-di(propan-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopenta-2,4-diene-1-carboxamide.

Molecular Properties

Compound NameN,N-di(propan-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopenta-2,4-diene-1-carboxamide
PubChem CID102079512
Molecular FormulaC18H30BNO3
Molecular Weight319.25 g/mol
Exact Mass319.23
IUPAC NameN,N-di(propan-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopenta-2,4-diene-1-carboxamide
SMILESCC(C)N(C(=O)C1C=CC=C1B1OC(C)(C)C(C)(C)O1)C(C)C
InChIInChI=1S/C18H30BNO3/c1-12(2)20(13(3)4)16(21)14-10-9-11-15(14)19-22-17(5,6)18(7,8)23-19/h9-14H,1-8H3
InChIKeyIQGGPBQJWIWMGL-UHFFFAOYSA-N
XLogP3.38
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.25
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-di(propan-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopenta-2,4-diene-1-carboxamide?
The IUPAC name of N,N-di(propan-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopenta-2,4-diene-1-carboxamide (CID 102079512) is N,N-di(propan-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopenta-2,4-diene-1-carboxamide.
What is the SMILES notation for N,N-di(propan-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopenta-2,4-diene-1-carboxamide?
The canonical SMILES for N,N-di(propan-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopenta-2,4-diene-1-carboxamide is CC(C)N(C(=O)C1C=CC=C1B1OC(C)(C)C(C)(C)O1)C(C)C.
What is the InChIKey of N,N-di(propan-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopenta-2,4-diene-1-carboxamide?
The InChIKey is IQGGPBQJWIWMGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30BNO3/c1-12(2)20(13(3)4)16(21)14-10-9-11-15(14)19-22-17(5,6)18(7,8)23-19/h9-14H,1-8H3.
What are the key properties of N,N-di(propan-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopenta-2,4-diene-1-carboxamide?
N,N-di(propan-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopenta-2,4-diene-1-carboxamide has a molecular weight of 319.25 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-di(propan-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopenta-2,4-diene-1-carboxamide is sourced from PubChem (CID 102079512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).