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

C24H40BNO2 — CID 101044817

IUPAC(1R,2R,3S)-3-butyl-2-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-1-methylcyclobutane-1-carbonitrile
SMILESCCCC[C@H]1C[C@@](C)(C#N)[C@@H]1B1O[C@H](C2CCCCC2)[C@@H](C2CCCCC2)O1
InChIInChI=1S/C24H40BNO2/c1-3-4-11-20-16-24(2,17-26)23(20)25-27-21(18-12-7-5-8-13-18)22(28-25)19-14-9-6-10-15-19/h18-23H,3-16H2,1-2H3/t20-,21+,22+,23+,24-/m0/s1
InChIKeyGILYYUUTIHIVCL-LSDVVMKASA-N
MW385.40 g/mol
LogP6.53
Rot. Bonds6

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

(1R,2R,3S)-3-butyl-2-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-1-methylcyclobutane-1-carbonitrile (PubChem CID 101044817) has the molecular formula C24H40BNO2 and a molecular weight of 385.40 g/mol. Its IUPAC name is (1R,2R,3S)-3-butyl-2-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-1-methylcyclobutane-1-carbonitrile.

Molecular Properties

Compound Name(1R,2R,3S)-3-butyl-2-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-1-methylcyclobutane-1-carbonitrile
PubChem CID101044817
Molecular FormulaC24H40BNO2
Molecular Weight385.40 g/mol
Exact Mass385.32
IUPAC Name(1R,2R,3S)-3-butyl-2-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-1-methylcyclobutane-1-carbonitrile
SMILESCCCC[C@H]1C[C@@](C)(C#N)[C@@H]1B1O[C@H](C2CCCCC2)[C@@H](C2CCCCC2)O1
InChIInChI=1S/C24H40BNO2/c1-3-4-11-20-16-24(2,17-26)23(20)25-27-21(18-12-7-5-8-13-18)22(28-25)19-14-9-6-10-15-19/h18-23H,3-16H2,1-2H3/t20-,21+,22+,23+,24-/m0/s1
InChIKeyGILYYUUTIHIVCL-LSDVVMKASA-N
XLogP6.53
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.40
LogP ≤ 56.53
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
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
(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 (1R,2R,3S)-3-butyl-2-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-1-methylcyclobutane-1-carbonitrile?
The IUPAC name of (1R,2R,3S)-3-butyl-2-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-1-methylcyclobutane-1-carbonitrile (CID 101044817) is (1R,2R,3S)-3-butyl-2-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-1-methylcyclobutane-1-carbonitrile.
What is the SMILES notation for (1R,2R,3S)-3-butyl-2-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-1-methylcyclobutane-1-carbonitrile?
The canonical SMILES for (1R,2R,3S)-3-butyl-2-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-1-methylcyclobutane-1-carbonitrile is CCCC[C@H]1C[C@@](C)(C#N)[C@@H]1B1O[C@H](C2CCCCC2)[C@@H](C2CCCCC2)O1.
What is the InChIKey of (1R,2R,3S)-3-butyl-2-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-1-methylcyclobutane-1-carbonitrile?
The InChIKey is GILYYUUTIHIVCL-LSDVVMKASA-N. The full InChI is InChI=1S/C24H40BNO2/c1-3-4-11-20-16-24(2,17-26)23(20)25-27-21(18-12-7-5-8-13-18)22(28-25)19-14-9-6-10-15-19/h18-23H,3-16H2,1-2H3/t20-,21+,22+,23+,24-/m0/s1.
What are the key properties of (1R,2R,3S)-3-butyl-2-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-1-methylcyclobutane-1-carbonitrile?
(1R,2R,3S)-3-butyl-2-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-1-methylcyclobutane-1-carbonitrile has a molecular weight of 385.40 g/mol, XLogP of 6.53, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S)-3-butyl-2-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-1-methylcyclobutane-1-carbonitrile is sourced from PubChem (CID 101044817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).