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

C20H38BNO3 — CID 157456873

IUPAC(1R,3S,4S)-N-tert-butyl-1,3-dimethyl-4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]cyclopentane-1-carboxamide
SMILESC[C@H]1C[C@@](C)(C(=O)NC(C)(C)C)C[C@@H]1CCB1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C20H38BNO3/c1-14-12-20(9,16(23)22-17(2,3)4)13-15(14)10-11-21-24-18(5,6)19(7,8)25-21/h14-15H,10-13H2,1-9H3,(H,22,23)/t14-,15-,20+/m0/s1
InChIKeyRXBJQSMDPLGOBE-AUSJPIAWSA-N
MW351.34 g/mol
LogP4.44
Rot. Bonds4

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

(1R,3S,4S)-N-tert-butyl-1,3-dimethyl-4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]cyclopentane-1-carboxamide (PubChem CID 157456873) has the molecular formula C20H38BNO3 and a molecular weight of 351.34 g/mol. Its IUPAC name is (1R,3S,4S)-N-tert-butyl-1,3-dimethyl-4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]cyclopentane-1-carboxamide.

Molecular Properties

Compound Name(1R,3S,4S)-N-tert-butyl-1,3-dimethyl-4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]cyclopentane-1-carboxamide
PubChem CID157456873
Molecular FormulaC20H38BNO3
Molecular Weight351.34 g/mol
Exact Mass351.29
IUPAC Name(1R,3S,4S)-N-tert-butyl-1,3-dimethyl-4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]cyclopentane-1-carboxamide
SMILESC[C@H]1C[C@@](C)(C(=O)NC(C)(C)C)C[C@@H]1CCB1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C20H38BNO3/c1-14-12-20(9,16(23)22-17(2,3)4)13-15(14)10-11-21-24-18(5,6)19(7,8)25-21/h14-15H,10-13H2,1-9H3,(H,22,23)/t14-,15-,20+/m0/s1
InChIKeyRXBJQSMDPLGOBE-AUSJPIAWSA-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 (1R,3S,4S)-N-tert-butyl-1,3-dimethyl-4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]cyclopentane-1-carboxamide?
The IUPAC name of (1R,3S,4S)-N-tert-butyl-1,3-dimethyl-4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]cyclopentane-1-carboxamide (CID 157456873) is (1R,3S,4S)-N-tert-butyl-1,3-dimethyl-4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]cyclopentane-1-carboxamide.
What is the SMILES notation for (1R,3S,4S)-N-tert-butyl-1,3-dimethyl-4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]cyclopentane-1-carboxamide?
The canonical SMILES for (1R,3S,4S)-N-tert-butyl-1,3-dimethyl-4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]cyclopentane-1-carboxamide is C[C@H]1C[C@@](C)(C(=O)NC(C)(C)C)C[C@@H]1CCB1OC(C)(C)C(C)(C)O1.
What is the InChIKey of (1R,3S,4S)-N-tert-butyl-1,3-dimethyl-4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]cyclopentane-1-carboxamide?
The InChIKey is RXBJQSMDPLGOBE-AUSJPIAWSA-N. The full InChI is InChI=1S/C20H38BNO3/c1-14-12-20(9,16(23)22-17(2,3)4)13-15(14)10-11-21-24-18(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 (1R,3S,4S)-N-tert-butyl-1,3-dimethyl-4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]cyclopentane-1-carboxamide?
(1R,3S,4S)-N-tert-butyl-1,3-dimethyl-4-[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 (1R,3S,4S)-N-tert-butyl-1,3-dimethyl-4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]cyclopentane-1-carboxamide is sourced from PubChem (CID 157456873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).