(3R,4R)-4-phenyl-1-pyrrolidin-1-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexan-1-one

C22H34BNO3 — CID 154721180

IUPAC(3R,4R)-4-phenyl-1-pyrrolidin-1-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexan-1-one
SMILESCC[C@@H](c1ccccc1)[C@@H](CC(=O)N1CCCC1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C22H34BNO3/c1-6-18(17-12-8-7-9-13-17)19(16-20(25)24-14-10-11-15-24)23-26-21(2,3)22(4,5)27-23/h7-9,12-13,18-19H,6,10-11,14-16H2,1-5H3/t18-,19+/m0/s1
InChIKeyQRNCEFRNBVKRKM-RBUKOAKNSA-N
MW371.33 g/mol
LogP4.66
Rot. Bonds6

About (3R,4R)-4-phenyl-1-pyrrolidin-1-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexan-1-one

(3R,4R)-4-phenyl-1-pyrrolidin-1-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexan-1-one (PubChem CID 154721180) has the molecular formula C22H34BNO3 and a molecular weight of 371.33 g/mol. Its IUPAC name is (3R,4R)-4-phenyl-1-pyrrolidin-1-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexan-1-one.

Molecular Properties

Compound Name(3R,4R)-4-phenyl-1-pyrrolidin-1-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexan-1-one
PubChem CID154721180
Molecular FormulaC22H34BNO3
Molecular Weight371.33 g/mol
Exact Mass371.26
IUPAC Name(3R,4R)-4-phenyl-1-pyrrolidin-1-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexan-1-one
SMILESCC[C@@H](c1ccccc1)[C@@H](CC(=O)N1CCCC1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C22H34BNO3/c1-6-18(17-12-8-7-9-13-17)19(16-20(25)24-14-10-11-15-24)23-26-21(2,3)22(4,5)27-23/h7-9,12-13,18-19H,6,10-11,14-16H2,1-5H3/t18-,19+/m0/s1
InChIKeyQRNCEFRNBVKRKM-RBUKOAKNSA-N
XLogP4.66
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.33
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

1-Methyl-4-phenylpyrrolidin-2-one
CID 12448963
(4R)-1-methyl-4-phenylpyrrolidin-2-one
CID 89763096
4-Phenyl-1-[5-(pyrrolidine-1-carbonyl)-cyclopent-1-enyl]-butan-1-one
CID 11186021
4-Phenyl-1-(2-(pyrrolidine-1-carbonyl)cyclopent-1-enyl)butan-1-one
CID 46889292
3-(4-Cyclohexylphenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 155544705
3-(4-Phenylcyclohexyl)-1-pyrrolidin-1-ylpropan-1-one
CID 155568969
Succinimide, 2-benzyl-N-butyl-
CID 3063572
2-Pyrrolidinone, 1-(1-oxo-2-propylpentyl)-4-phenyl-
CID 3071503
(3-(Pyrrolidine-1-carbonyl)phenyl)boronic acid pinacol ester
CID 16218348
4-Phenyl-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one
CID 15014563
7-(4-Methylphenyl)-1-pyrrolidin-1-ylheptan-1-one
CID 155524815
7-(3-Methylphenyl)-1-pyrrolidin-1-ylheptan-1-one
CID 155528442

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-phenyl-1-pyrrolidin-1-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexan-1-one?
The IUPAC name of (3R,4R)-4-phenyl-1-pyrrolidin-1-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexan-1-one (CID 154721180) is (3R,4R)-4-phenyl-1-pyrrolidin-1-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexan-1-one.
What is the SMILES notation for (3R,4R)-4-phenyl-1-pyrrolidin-1-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexan-1-one?
The canonical SMILES for (3R,4R)-4-phenyl-1-pyrrolidin-1-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexan-1-one is CC[C@@H](c1ccccc1)[C@@H](CC(=O)N1CCCC1)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of (3R,4R)-4-phenyl-1-pyrrolidin-1-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexan-1-one?
The InChIKey is QRNCEFRNBVKRKM-RBUKOAKNSA-N. The full InChI is InChI=1S/C22H34BNO3/c1-6-18(17-12-8-7-9-13-17)19(16-20(25)24-14-10-11-15-24)23-26-21(2,3)22(4,5)27-23/h7-9,12-13,18-19H,6,10-11,14-16H2,1-5H3/t18-,19+/m0/s1.
What are the key properties of (3R,4R)-4-phenyl-1-pyrrolidin-1-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexan-1-one?
(3R,4R)-4-phenyl-1-pyrrolidin-1-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexan-1-one has a molecular weight of 371.33 g/mol, XLogP of 4.66, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-phenyl-1-pyrrolidin-1-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexan-1-one is sourced from PubChem (CID 154721180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).