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

C20H38BNO3 — CID 160730923

IUPACtrans-(2S,3R)-N-tert-butyl-1,2-dimethyl-3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]cyclopentane-1-carboxamide
SMILESC[C@H]1[C@H](CCB2OC(C)(C)C(C)(C)O2)CCC1(C)C(=O)NC(C)(C)C
InChIInChI=1S/C20H38BNO3/c1-14-15(10-12-20(14,9)16(23)22-17(2,3)4)11-13-21-24-18(5,6)19(7,8)25-21/h14-15H,10-13H2,1-9H3,(H,22,23)/t14-,15-,20?/m0/s1
InChIKeyRUICGPHNUHJPKA-HGUAOMBGSA-N
MW351.34 g/mol
LogP4.44
Rot. Bonds4

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

trans-(2S,3R)-N-tert-butyl-1,2-dimethyl-3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]cyclopentane-1-carboxamide (PubChem CID 160730923) has the molecular formula C20H38BNO3 and a molecular weight of 351.34 g/mol. Its IUPAC name is trans-(2S,3R)-N-tert-butyl-1,2-dimethyl-3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]cyclopentane-1-carboxamide.

Molecular Properties

Compound Nametrans-(2S,3R)-N-tert-butyl-1,2-dimethyl-3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]cyclopentane-1-carboxamide
PubChem CID160730923
Molecular FormulaC20H38BNO3
Molecular Weight351.34 g/mol
Exact Mass351.29
IUPAC Nametrans-(2S,3R)-N-tert-butyl-1,2-dimethyl-3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]cyclopentane-1-carboxamide
SMILESC[C@H]1[C@H](CCB2OC(C)(C)C(C)(C)O2)CCC1(C)C(=O)NC(C)(C)C
InChIInChI=1S/C20H38BNO3/c1-14-15(10-12-20(14,9)16(23)22-17(2,3)4)11-13-21-24-18(5,6)19(7,8)25-21/h14-15H,10-13H2,1-9H3,(H,22,23)/t14-,15-,20?/m0/s1
InChIKeyRUICGPHNUHJPKA-HGUAOMBGSA-N
XLogP4.44
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.34
LogP ≤ 54.44
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-(2S,3R)-N-tert-butyl-1,2-dimethyl-3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]cyclopentane-1-carboxamide?
The IUPAC name of trans-(2S,3R)-N-tert-butyl-1,2-dimethyl-3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]cyclopentane-1-carboxamide (CID 160730923) is trans-(2S,3R)-N-tert-butyl-1,2-dimethyl-3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]cyclopentane-1-carboxamide.
What is the SMILES notation for trans-(2S,3R)-N-tert-butyl-1,2-dimethyl-3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]cyclopentane-1-carboxamide?
The canonical SMILES for trans-(2S,3R)-N-tert-butyl-1,2-dimethyl-3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]cyclopentane-1-carboxamide is C[C@H]1[C@H](CCB2OC(C)(C)C(C)(C)O2)CCC1(C)C(=O)NC(C)(C)C.
What is the InChIKey of trans-(2S,3R)-N-tert-butyl-1,2-dimethyl-3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]cyclopentane-1-carboxamide?
The InChIKey is RUICGPHNUHJPKA-HGUAOMBGSA-N. The full InChI is InChI=1S/C20H38BNO3/c1-14-15(10-12-20(14,9)16(23)22-17(2,3)4)11-13-21-24-18(5,6)19(7,8)25-21/h14-15H,10-13H2,1-9H3,(H,22,23)/t14-,15-,20?/m0/s1.
What are the key properties of trans-(2S,3R)-N-tert-butyl-1,2-dimethyl-3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]cyclopentane-1-carboxamide?
trans-(2S,3R)-N-tert-butyl-1,2-dimethyl-3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]cyclopentane-1-carboxamide has a molecular weight of 351.34 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2S,3R)-N-tert-butyl-1,2-dimethyl-3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]cyclopentane-1-carboxamide is sourced from PubChem (CID 160730923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).