trans-(1R,2R)-N-tert-butyl-1-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]cyclopentane-1-carboxamide

C20H38BNO3 — CID 67678649

IUPACtrans-(1R,2R)-N-tert-butyl-1-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]cyclopentane-1-carboxamide
SMILESCC(C)(C)NC(=O)[C@]1(C)CCC[C@H]1CCCB1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C20H38BNO3/c1-17(2,3)22-16(23)20(8)13-9-11-15(20)12-10-14-21-24-18(4,5)19(6,7)25-21/h15H,9-14H2,1-8H3,(H,22,23)/t15-,20+/m0/s1
InChIKeyKGZSAQGEYQVYQG-MGPUTAFESA-N
MW351.34 g/mol
LogP4.58
Rot. Bonds5

About trans-(1R,2R)-N-tert-butyl-1-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]cyclopentane-1-carboxamide

trans-(1R,2R)-N-tert-butyl-1-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]cyclopentane-1-carboxamide (PubChem CID 67678649) has the molecular formula C20H38BNO3 and a molecular weight of 351.34 g/mol. Its IUPAC name is trans-(1R,2R)-N-tert-butyl-1-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]cyclopentane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-tert-butyl-1-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]cyclopentane-1-carboxamide
PubChem CID67678649
Molecular FormulaC20H38BNO3
Molecular Weight351.34 g/mol
Exact Mass351.29
IUPAC Nametrans-(1R,2R)-N-tert-butyl-1-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]cyclopentane-1-carboxamide
SMILESCC(C)(C)NC(=O)[C@]1(C)CCC[C@H]1CCCB1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C20H38BNO3/c1-17(2,3)22-16(23)20(8)13-9-11-15(20)12-10-14-21-24-18(4,5)19(6,7)25-21/h15H,9-14H2,1-8H3,(H,22,23)/t15-,20+/m0/s1
InChIKeyKGZSAQGEYQVYQG-MGPUTAFESA-N
XLogP4.58
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.34
LogP ≤ 54.58
H-Bond Donors ≤ 51
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 trans-(1R,2R)-N-tert-butyl-1-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]cyclopentane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-tert-butyl-1-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]cyclopentane-1-carboxamide (CID 67678649) is trans-(1R,2R)-N-tert-butyl-1-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]cyclopentane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-tert-butyl-1-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]cyclopentane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-tert-butyl-1-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]cyclopentane-1-carboxamide is CC(C)(C)NC(=O)[C@]1(C)CCC[C@H]1CCCB1OC(C)(C)C(C)(C)O1.
What is the InChIKey of trans-(1R,2R)-N-tert-butyl-1-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]cyclopentane-1-carboxamide?
The InChIKey is KGZSAQGEYQVYQG-MGPUTAFESA-N. The full InChI is InChI=1S/C20H38BNO3/c1-17(2,3)22-16(23)20(8)13-9-11-15(20)12-10-14-21-24-18(4,5)19(6,7)25-21/h15H,9-14H2,1-8H3,(H,22,23)/t15-,20+/m0/s1.
What are the key properties of trans-(1R,2R)-N-tert-butyl-1-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]cyclopentane-1-carboxamide?
trans-(1R,2R)-N-tert-butyl-1-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]cyclopentane-1-carboxamide has a molecular weight of 351.34 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-tert-butyl-1-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]cyclopentane-1-carboxamide is sourced from PubChem (CID 67678649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).