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

C23H44BNO3 — CID 67678248

IUPACtrans-(1R,4S)-N-tert-butyl-1-methyl-4-propyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]cyclopentane-1-carboxamide
SMILESCCC[C@H]1CC(CCCB2OC(C)(C)C(C)(C)O2)[C@](C)(C(=O)NC(C)(C)C)C1
InChIInChI=1S/C23H44BNO3/c1-10-12-17-15-18(23(9,16-17)19(26)25-20(2,3)4)13-11-14-24-27-21(5,6)22(7,8)28-24/h17-18H,10-16H2,1-9H3,(H,25,26)/t17-,18?,23+/m0/s1
InChIKeyFDTXWFZWWXUKDI-MMQQLJCSSA-N
MW393.42 g/mol
LogP5.61
Rot. Bonds7

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

trans-(1R,4S)-N-tert-butyl-1-methyl-4-propyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]cyclopentane-1-carboxamide (PubChem CID 67678248) has the molecular formula C23H44BNO3 and a molecular weight of 393.42 g/mol. Its IUPAC name is trans-(1R,4S)-N-tert-butyl-1-methyl-4-propyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]cyclopentane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,4S)-N-tert-butyl-1-methyl-4-propyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]cyclopentane-1-carboxamide
PubChem CID67678248
Molecular FormulaC23H44BNO3
Molecular Weight393.42 g/mol
Exact Mass393.34
IUPAC Nametrans-(1R,4S)-N-tert-butyl-1-methyl-4-propyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]cyclopentane-1-carboxamide
SMILESCCC[C@H]1CC(CCCB2OC(C)(C)C(C)(C)O2)[C@](C)(C(=O)NC(C)(C)C)C1
InChIInChI=1S/C23H44BNO3/c1-10-12-17-15-18(23(9,16-17)19(26)25-20(2,3)4)13-11-14-24-27-21(5,6)22(7,8)28-24/h17-18H,10-16H2,1-9H3,(H,25,26)/t17-,18?,23+/m0/s1
InChIKeyFDTXWFZWWXUKDI-MMQQLJCSSA-N
XLogP5.61
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.42
LogP ≤ 55.61
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,4S)-N-tert-butyl-1-methyl-4-propyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]cyclopentane-1-carboxamide?
The IUPAC name of trans-(1R,4S)-N-tert-butyl-1-methyl-4-propyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]cyclopentane-1-carboxamide (CID 67678248) is trans-(1R,4S)-N-tert-butyl-1-methyl-4-propyl-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,4S)-N-tert-butyl-1-methyl-4-propyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]cyclopentane-1-carboxamide?
The canonical SMILES for trans-(1R,4S)-N-tert-butyl-1-methyl-4-propyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]cyclopentane-1-carboxamide is CCC[C@H]1CC(CCCB2OC(C)(C)C(C)(C)O2)[C@](C)(C(=O)NC(C)(C)C)C1.
What is the InChIKey of trans-(1R,4S)-N-tert-butyl-1-methyl-4-propyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]cyclopentane-1-carboxamide?
The InChIKey is FDTXWFZWWXUKDI-MMQQLJCSSA-N. The full InChI is InChI=1S/C23H44BNO3/c1-10-12-17-15-18(23(9,16-17)19(26)25-20(2,3)4)13-11-14-24-27-21(5,6)22(7,8)28-24/h17-18H,10-16H2,1-9H3,(H,25,26)/t17-,18?,23+/m0/s1.
What are the key properties of trans-(1R,4S)-N-tert-butyl-1-methyl-4-propyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]cyclopentane-1-carboxamide?
trans-(1R,4S)-N-tert-butyl-1-methyl-4-propyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]cyclopentane-1-carboxamide has a molecular weight of 393.42 g/mol, XLogP of 5.61, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,4S)-N-tert-butyl-1-methyl-4-propyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]cyclopentane-1-carboxamide is sourced from PubChem (CID 67678248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).