(1R,2R,3S)-2-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-3-methylcyclobutane-1-carbonitrile

C20H32BNO2 — CID 134903516

IUPAC(1R,2R,3S)-2-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-3-methylcyclobutane-1-carbonitrile
SMILESC[C@H]1C[C@@H](C#N)[C@@H]1B1O[C@H](C2CCCCC2)[C@@H](C2CCCCC2)O1
InChIInChI=1S/C20H32BNO2/c1-14-12-17(13-22)18(14)21-23-19(15-8-4-2-5-9-15)20(24-21)16-10-6-3-7-11-16/h14-20H,2-12H2,1H3/t14-,17-,18+,19+,20+/m0/s1
InChIKeyQPBMERIAJOIHJT-IGGMLHCZSA-N
MW329.29 g/mol
LogP4.97
Rot. Bonds3

About (1R,2R,3S)-2-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-3-methylcyclobutane-1-carbonitrile

(1R,2R,3S)-2-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-3-methylcyclobutane-1-carbonitrile (PubChem CID 134903516) has the molecular formula C20H32BNO2 and a molecular weight of 329.29 g/mol. Its IUPAC name is (1R,2R,3S)-2-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-3-methylcyclobutane-1-carbonitrile.

Molecular Properties

Compound Name(1R,2R,3S)-2-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-3-methylcyclobutane-1-carbonitrile
PubChem CID134903516
Molecular FormulaC20H32BNO2
Molecular Weight329.29 g/mol
Exact Mass329.25
IUPAC Name(1R,2R,3S)-2-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-3-methylcyclobutane-1-carbonitrile
SMILESC[C@H]1C[C@@H](C#N)[C@@H]1B1O[C@H](C2CCCCC2)[C@@H](C2CCCCC2)O1
InChIInChI=1S/C20H32BNO2/c1-14-12-17(13-22)18(14)21-23-19(15-8-4-2-5-9-15)20(24-21)16-10-6-3-7-11-16/h14-20H,2-12H2,1H3/t14-,17-,18+,19+,20+/m0/s1
InChIKeyQPBMERIAJOIHJT-IGGMLHCZSA-N
XLogP4.97
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.29
LogP ≤ 54.97
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

trans-(1R,2R)-2-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-1-methylcyclobutane-1-carbonitrile
CID 101044812
cis-(1R,2R)-2-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]cyclobutane-1-carbonitrile
CID 101044814
(1R,2R,3S)-3-butyl-2-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-1-methylcyclobutane-1-carbonitrile
CID 101044817
trans-(1R,2S)-2-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]cyclobutane-1-carbonitrile
CID 134854414
cis-(1R,2S)-2-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-1-methylcyclobutane-1-carbonitrile
CID 134854415
(1R,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]cyclobutane-1-carbonitrile
CID 134903384
(5S)-5-chloro-5-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-2-methylpentanenitrile
CID 135048265
(4S,5S)-5-chloro-5-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-4-methylpentanenitrile
CID 135048344
(4S)-4-[(S)-chloro-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]methyl]-2-methyloctanenitrile
CID 135048452
(4R,5S)-5-chloro-5-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-4-methylpentanenitrile
CID 135082466
(4R,5S)-5-chloro-5-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-2,4-dimethylpentanenitrile
CID 135082572
cis-(1S,2R)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]cyclobutane-1-carbonitrile
CID 11027137

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S)-2-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-3-methylcyclobutane-1-carbonitrile?
The IUPAC name of (1R,2R,3S)-2-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-3-methylcyclobutane-1-carbonitrile (CID 134903516) is (1R,2R,3S)-2-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-3-methylcyclobutane-1-carbonitrile.
What is the SMILES notation for (1R,2R,3S)-2-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-3-methylcyclobutane-1-carbonitrile?
The canonical SMILES for (1R,2R,3S)-2-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-3-methylcyclobutane-1-carbonitrile is C[C@H]1C[C@@H](C#N)[C@@H]1B1O[C@H](C2CCCCC2)[C@@H](C2CCCCC2)O1.
What is the InChIKey of (1R,2R,3S)-2-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-3-methylcyclobutane-1-carbonitrile?
The InChIKey is QPBMERIAJOIHJT-IGGMLHCZSA-N. The full InChI is InChI=1S/C20H32BNO2/c1-14-12-17(13-22)18(14)21-23-19(15-8-4-2-5-9-15)20(24-21)16-10-6-3-7-11-16/h14-20H,2-12H2,1H3/t14-,17-,18+,19+,20+/m0/s1.
What are the key properties of (1R,2R,3S)-2-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-3-methylcyclobutane-1-carbonitrile?
(1R,2R,3S)-2-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-3-methylcyclobutane-1-carbonitrile has a molecular weight of 329.29 g/mol, XLogP of 4.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S)-2-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-3-methylcyclobutane-1-carbonitrile is sourced from PubChem (CID 134903516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).