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

C21H40BNO3 — CID 67678064

IUPAC(1R,2S,4S)-N-tert-butyl-1,4-dimethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]cyclopentane-1-carboxamide
SMILESC[C@H]1C[C@H](CCCB2OC(C)(C)C(C)(C)O2)[C@](C)(C(=O)NC(C)(C)C)C1
InChIInChI=1S/C21H40BNO3/c1-15-13-16(21(9,14-15)17(24)23-18(2,3)4)11-10-12-22-25-19(5,6)20(7,8)26-22/h15-16H,10-14H2,1-9H3,(H,23,24)/t15-,16-,21+/m0/s1
InChIKeyJENOGKFHYRFNOH-CKJXQJPGSA-N
MW365.37 g/mol
LogP4.83
Rot. Bonds5

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

(1R,2S,4S)-N-tert-butyl-1,4-dimethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]cyclopentane-1-carboxamide (PubChem CID 67678064) has the molecular formula C21H40BNO3 and a molecular weight of 365.37 g/mol. Its IUPAC name is (1R,2S,4S)-N-tert-butyl-1,4-dimethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]cyclopentane-1-carboxamide.

Molecular Properties

Compound Name(1R,2S,4S)-N-tert-butyl-1,4-dimethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]cyclopentane-1-carboxamide
PubChem CID67678064
Molecular FormulaC21H40BNO3
Molecular Weight365.37 g/mol
Exact Mass365.31
IUPAC Name(1R,2S,4S)-N-tert-butyl-1,4-dimethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]cyclopentane-1-carboxamide
SMILESC[C@H]1C[C@H](CCCB2OC(C)(C)C(C)(C)O2)[C@](C)(C(=O)NC(C)(C)C)C1
InChIInChI=1S/C21H40BNO3/c1-15-13-16(21(9,14-15)17(24)23-18(2,3)4)11-10-12-22-25-19(5,6)20(7,8)26-22/h15-16H,10-14H2,1-9H3,(H,23,24)/t15-,16-,21+/m0/s1
InChIKeyJENOGKFHYRFNOH-CKJXQJPGSA-N
XLogP4.83
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.37
LogP ≤ 54.83
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,2S,4S)-N-tert-butyl-1,4-dimethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]cyclopentane-1-carboxamide?
The IUPAC name of (1R,2S,4S)-N-tert-butyl-1,4-dimethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]cyclopentane-1-carboxamide (CID 67678064) is (1R,2S,4S)-N-tert-butyl-1,4-dimethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]cyclopentane-1-carboxamide.
What is the SMILES notation for (1R,2S,4S)-N-tert-butyl-1,4-dimethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]cyclopentane-1-carboxamide?
The canonical SMILES for (1R,2S,4S)-N-tert-butyl-1,4-dimethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]cyclopentane-1-carboxamide is C[C@H]1C[C@H](CCCB2OC(C)(C)C(C)(C)O2)[C@](C)(C(=O)NC(C)(C)C)C1.
What is the InChIKey of (1R,2S,4S)-N-tert-butyl-1,4-dimethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]cyclopentane-1-carboxamide?
The InChIKey is JENOGKFHYRFNOH-CKJXQJPGSA-N. The full InChI is InChI=1S/C21H40BNO3/c1-15-13-16(21(9,14-15)17(24)23-18(2,3)4)11-10-12-22-25-19(5,6)20(7,8)26-22/h15-16H,10-14H2,1-9H3,(H,23,24)/t15-,16-,21+/m0/s1.
What are the key properties of (1R,2S,4S)-N-tert-butyl-1,4-dimethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]cyclopentane-1-carboxamide?
(1R,2S,4S)-N-tert-butyl-1,4-dimethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]cyclopentane-1-carboxamide has a molecular weight of 365.37 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S)-N-tert-butyl-1,4-dimethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]cyclopentane-1-carboxamide is sourced from PubChem (CID 67678064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).