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

C19H31BClNO2 — CID 135048264

IUPAC(5S)-5-chloro-5-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]pentanenitrile
SMILESN#CCCC[C@@H](Cl)B1O[C@H](C2CCCCC2)[C@@H](C2CCCCC2)O1
InChIInChI=1S/C19H31BClNO2/c21-17(13-7-8-14-22)20-23-18(15-9-3-1-4-10-15)19(24-20)16-11-5-2-6-12-16/h15-19H,1-13H2/t17-,18-,19-/m1/s1
InChIKeyLSLKRBVXNCMGPD-GUDVDZBRSA-N
MW351.73 g/mol
LogP5.26
Rot. Bonds6

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

(5S)-5-chloro-5-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]pentanenitrile (PubChem CID 135048264) has the molecular formula C19H31BClNO2 and a molecular weight of 351.73 g/mol. Its IUPAC name is (5S)-5-chloro-5-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]pentanenitrile.

Molecular Properties

Compound Name(5S)-5-chloro-5-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]pentanenitrile
PubChem CID135048264
Molecular FormulaC19H31BClNO2
Molecular Weight351.73 g/mol
Exact Mass351.21
IUPAC Name(5S)-5-chloro-5-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]pentanenitrile
SMILESN#CCCC[C@@H](Cl)B1O[C@H](C2CCCCC2)[C@@H](C2CCCCC2)O1
InChIInChI=1S/C19H31BClNO2/c21-17(13-7-8-14-22)20-23-18(15-9-3-1-4-10-15)19(24-20)16-11-5-2-6-12-16/h15-19H,1-13H2/t17-,18-,19-/m1/s1
InChIKeyLSLKRBVXNCMGPD-GUDVDZBRSA-N
XLogP5.26
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.73
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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]-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
(4S)-4-chloro-4-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]butanenitrile
CID 135082464
(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 (5S)-5-chloro-5-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]pentanenitrile?
The IUPAC name of (5S)-5-chloro-5-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]pentanenitrile (CID 135048264) is (5S)-5-chloro-5-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]pentanenitrile.
What is the SMILES notation for (5S)-5-chloro-5-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]pentanenitrile?
The canonical SMILES for (5S)-5-chloro-5-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]pentanenitrile is N#CCCC[C@@H](Cl)B1O[C@H](C2CCCCC2)[C@@H](C2CCCCC2)O1.
What is the InChIKey of (5S)-5-chloro-5-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]pentanenitrile?
The InChIKey is LSLKRBVXNCMGPD-GUDVDZBRSA-N. The full InChI is InChI=1S/C19H31BClNO2/c21-17(13-7-8-14-22)20-23-18(15-9-3-1-4-10-15)19(24-20)16-11-5-2-6-12-16/h15-19H,1-13H2/t17-,18-,19-/m1/s1.
What are the key properties of (5S)-5-chloro-5-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]pentanenitrile?
(5S)-5-chloro-5-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]pentanenitrile has a molecular weight of 351.73 g/mol, XLogP of 5.26, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-chloro-5-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]pentanenitrile is sourced from PubChem (CID 135048264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).