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

C18H29BClNO2 — CID 135082464

IUPAC(4S)-4-chloro-4-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]butanenitrile
SMILESN#CCC[C@@H](Cl)B1O[C@H](C2CCCCC2)[C@@H](C2CCCCC2)O1
InChIInChI=1S/C18H29BClNO2/c20-16(12-7-13-21)19-22-17(14-8-3-1-4-9-14)18(23-19)15-10-5-2-6-11-15/h14-18H,1-12H2/t16-,17-,18-/m1/s1
InChIKeyMFUQNDBXVQYHII-KZNAEPCWSA-N
MW337.70 g/mol
LogP4.87
Rot. Bonds5

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

(4S)-4-chloro-4-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]butanenitrile (PubChem CID 135082464) has the molecular formula C18H29BClNO2 and a molecular weight of 337.70 g/mol. Its IUPAC name is (4S)-4-chloro-4-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]butanenitrile.

Molecular Properties

Compound Name(4S)-4-chloro-4-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]butanenitrile
PubChem CID135082464
Molecular FormulaC18H29BClNO2
Molecular Weight337.70 g/mol
Exact Mass337.20
IUPAC Name(4S)-4-chloro-4-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]butanenitrile
SMILESN#CCC[C@@H](Cl)B1O[C@H](C2CCCCC2)[C@@H](C2CCCCC2)O1
InChIInChI=1S/C18H29BClNO2/c20-16(12-7-13-21)19-22-17(14-8-3-1-4-9-14)18(23-19)15-10-5-2-6-11-15/h14-18H,1-12H2/t16-,17-,18-/m1/s1
InChIKeyMFUQNDBXVQYHII-KZNAEPCWSA-N
XLogP4.87
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.70
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5S)-5-chloro-5-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]pentanenitrile
CID 135048264
(5S)-5-chloro-5-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-2-methylpentanenitrile
CID 135048265
(4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-chloro-5-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]pentanenitrile
CID 135048343
(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
(4S)-4-chloro-4-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-2-methylbutanenitrile
CID 135082467
(4R,5S)-5-chloro-5-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]-2,4-dimethylpentanenitrile
CID 135082572
(5S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-chloro-5-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]pentanenitrile
CID 11049478

Frequently Asked Questions

What is the IUPAC name of (4S)-4-chloro-4-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]butanenitrile?
The IUPAC name of (4S)-4-chloro-4-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]butanenitrile (CID 135082464) is (4S)-4-chloro-4-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]butanenitrile.
What is the SMILES notation for (4S)-4-chloro-4-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]butanenitrile?
The canonical SMILES for (4S)-4-chloro-4-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]butanenitrile is N#CCC[C@@H](Cl)B1O[C@H](C2CCCCC2)[C@@H](C2CCCCC2)O1.
What is the InChIKey of (4S)-4-chloro-4-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]butanenitrile?
The InChIKey is MFUQNDBXVQYHII-KZNAEPCWSA-N. The full InChI is InChI=1S/C18H29BClNO2/c20-16(12-7-13-21)19-22-17(14-8-3-1-4-9-14)18(23-19)15-10-5-2-6-11-15/h14-18H,1-12H2/t16-,17-,18-/m1/s1.
What are the key properties of (4S)-4-chloro-4-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]butanenitrile?
(4S)-4-chloro-4-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]butanenitrile has a molecular weight of 337.70 g/mol, XLogP of 4.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-chloro-4-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]butanenitrile is sourced from PubChem (CID 135082464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).