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

C20H39BN2O3 — CID 67678247

IUPAC(1R,2S,4S)-4-amino-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)C[C@@H](N)C[C@@H]1CCCB1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C20H39BN2O3/c1-17(2,3)23-16(24)20(8)13-15(22)12-14(20)10-9-11-21-25-18(4,5)19(6,7)26-21/h14-15H,9-13,22H2,1-8H3,(H,23,24)/t14-,15-,20+/m0/s1
InChIKeyRQNJHPUUIITTDR-AUSJPIAWSA-N
MW366.36 g/mol
LogP3.52
Rot. Bonds5

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

(1R,2S,4S)-4-amino-N-tert-butyl-1-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]cyclopentane-1-carboxamide (PubChem CID 67678247) has the molecular formula C20H39BN2O3 and a molecular weight of 366.36 g/mol. Its IUPAC name is (1R,2S,4S)-4-amino-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 Name(1R,2S,4S)-4-amino-N-tert-butyl-1-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]cyclopentane-1-carboxamide
PubChem CID67678247
Molecular FormulaC20H39BN2O3
Molecular Weight366.36 g/mol
Exact Mass366.31
IUPAC Name(1R,2S,4S)-4-amino-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)C[C@@H](N)C[C@@H]1CCCB1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C20H39BN2O3/c1-17(2,3)23-16(24)20(8)13-15(22)12-14(20)10-9-11-21-25-18(4,5)19(6,7)26-21/h14-15H,9-13,22H2,1-8H3,(H,23,24)/t14-,15-,20+/m0/s1
InChIKeyRQNJHPUUIITTDR-AUSJPIAWSA-N
XLogP3.52
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.36
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-4-amino-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 (1R,2S,4S)-4-amino-N-tert-butyl-1-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]cyclopentane-1-carboxamide (CID 67678247) is (1R,2S,4S)-4-amino-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 (1R,2S,4S)-4-amino-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 (1R,2S,4S)-4-amino-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)C[C@@H](N)C[C@@H]1CCCB1OC(C)(C)C(C)(C)O1.
What is the InChIKey of (1R,2S,4S)-4-amino-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 RQNJHPUUIITTDR-AUSJPIAWSA-N. The full InChI is InChI=1S/C20H39BN2O3/c1-17(2,3)23-16(24)20(8)13-15(22)12-14(20)10-9-11-21-25-18(4,5)19(6,7)26-21/h14-15H,9-13,22H2,1-8H3,(H,23,24)/t14-,15-,20+/m0/s1.
What are the key properties of (1R,2S,4S)-4-amino-N-tert-butyl-1-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]cyclopentane-1-carboxamide?
(1R,2S,4S)-4-amino-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 366.36 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S)-4-amino-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 67678247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).