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

C20H32BNO2 — CID 134854415

IUPACcis-(1R,2S)-2-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-1-methylcyclobutane-1-carbonitrile
SMILESC[C@@]1(C#N)CC[C@@H]1B1O[C@H](C2CCCCC2)[C@@H](C2CCCCC2)O1
InChIInChI=1S/C20H32BNO2/c1-20(14-22)13-12-17(20)21-23-18(15-8-4-2-5-9-15)19(24-21)16-10-6-3-7-11-16/h15-19H,2-13H2,1H3/t17-,18+,19+,20-/m0/s1
InChIKeyIHQACCQZENJGQE-NMLBUPMWSA-N
MW329.29 g/mol
LogP5.11
Rot. Bonds3

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

cis-(1R,2S)-2-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-1-methylcyclobutane-1-carbonitrile (PubChem CID 134854415) has the molecular formula C20H32BNO2 and a molecular weight of 329.29 g/mol. Its IUPAC name is cis-(1R,2S)-2-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-1-methylcyclobutane-1-carbonitrile.

Molecular Properties

Compound Namecis-(1R,2S)-2-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-1-methylcyclobutane-1-carbonitrile
PubChem CID134854415
Molecular FormulaC20H32BNO2
Molecular Weight329.29 g/mol
Exact Mass329.25
IUPAC Namecis-(1R,2S)-2-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-1-methylcyclobutane-1-carbonitrile
SMILESC[C@@]1(C#N)CC[C@@H]1B1O[C@H](C2CCCCC2)[C@@H](C2CCCCC2)O1
InChIInChI=1S/C20H32BNO2/c1-20(14-22)13-12-17(20)21-23-18(15-8-4-2-5-9-15)19(24-21)16-10-6-3-7-11-16/h15-19H,2-13H2,1H3/t17-,18+,19+,20-/m0/s1
InChIKeyIHQACCQZENJGQE-NMLBUPMWSA-N
XLogP5.11
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.29
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
(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
(1R,2R,3S)-2-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-3-methylcyclobutane-1-carbonitrile
CID 134903516
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
3-[(4S,5S)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-3-methylbutanenitrile
CID 12099466

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-1-methylcyclobutane-1-carbonitrile?
The IUPAC name of cis-(1R,2S)-2-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-1-methylcyclobutane-1-carbonitrile (CID 134854415) is cis-(1R,2S)-2-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-1-methylcyclobutane-1-carbonitrile.
What is the SMILES notation for cis-(1R,2S)-2-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-1-methylcyclobutane-1-carbonitrile?
The canonical SMILES for cis-(1R,2S)-2-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-1-methylcyclobutane-1-carbonitrile is C[C@@]1(C#N)CC[C@@H]1B1O[C@H](C2CCCCC2)[C@@H](C2CCCCC2)O1.
What is the InChIKey of cis-(1R,2S)-2-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-1-methylcyclobutane-1-carbonitrile?
The InChIKey is IHQACCQZENJGQE-NMLBUPMWSA-N. The full InChI is InChI=1S/C20H32BNO2/c1-20(14-22)13-12-17(20)21-23-18(15-8-4-2-5-9-15)19(24-21)16-10-6-3-7-11-16/h15-19H,2-13H2,1H3/t17-,18+,19+,20-/m0/s1.
What are the key properties of cis-(1R,2S)-2-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-1-methylcyclobutane-1-carbonitrile?
cis-(1R,2S)-2-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-1-methylcyclobutane-1-carbonitrile has a molecular weight of 329.29 g/mol, XLogP of 5.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-1-methylcyclobutane-1-carbonitrile is sourced from PubChem (CID 134854415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).