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

C19H30BNO2 — CID 134854414

IUPACtrans-(1R,2S)-2-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]cyclobutane-1-carbonitrile
SMILESN#C[C@@H]1CC[C@@H]1B1O[C@H](C2CCCCC2)[C@@H](C2CCCCC2)O1
InChIInChI=1S/C19H30BNO2/c21-13-16-11-12-17(16)20-22-18(14-7-3-1-4-8-14)19(23-20)15-9-5-2-6-10-15/h14-19H,1-12H2/t16-,17-,18+,19+/m0/s1
InChIKeyXAIGMOVVBHZTPG-INDMIFKZSA-N
MW315.27 g/mol
LogP4.72
Rot. Bonds3

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

trans-(1R,2S)-2-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]cyclobutane-1-carbonitrile (PubChem CID 134854414) has the molecular formula C19H30BNO2 and a molecular weight of 315.27 g/mol. Its IUPAC name is trans-(1R,2S)-2-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]cyclobutane-1-carbonitrile.

Molecular Properties

Compound Nametrans-(1R,2S)-2-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]cyclobutane-1-carbonitrile
PubChem CID134854414
Molecular FormulaC19H30BNO2
Molecular Weight315.27 g/mol
Exact Mass315.24
IUPAC Nametrans-(1R,2S)-2-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]cyclobutane-1-carbonitrile
SMILESN#C[C@@H]1CC[C@@H]1B1O[C@H](C2CCCCC2)[C@@H](C2CCCCC2)O1
InChIInChI=1S/C19H30BNO2/c21-13-16-11-12-17(16)20-22-18(14-7-3-1-4-8-14)19(23-20)15-9-5-2-6-10-15/h14-19H,1-12H2/t16-,17-,18+,19+/m0/s1
InChIKeyXAIGMOVVBHZTPG-INDMIFKZSA-N
XLogP4.72
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.27
LogP ≤ 54.72
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
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
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 trans-(1R,2S)-2-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]cyclobutane-1-carbonitrile?
The IUPAC name of trans-(1R,2S)-2-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]cyclobutane-1-carbonitrile (CID 134854414) is trans-(1R,2S)-2-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]cyclobutane-1-carbonitrile.
What is the SMILES notation for trans-(1R,2S)-2-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]cyclobutane-1-carbonitrile?
The canonical SMILES for trans-(1R,2S)-2-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]cyclobutane-1-carbonitrile is N#C[C@@H]1CC[C@@H]1B1O[C@H](C2CCCCC2)[C@@H](C2CCCCC2)O1.
What is the InChIKey of trans-(1R,2S)-2-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]cyclobutane-1-carbonitrile?
The InChIKey is XAIGMOVVBHZTPG-INDMIFKZSA-N. The full InChI is InChI=1S/C19H30BNO2/c21-13-16-11-12-17(16)20-22-18(14-7-3-1-4-8-14)19(23-20)15-9-5-2-6-10-15/h14-19H,1-12H2/t16-,17-,18+,19+/m0/s1.
What are the key properties of trans-(1R,2S)-2-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]cyclobutane-1-carbonitrile?
trans-(1R,2S)-2-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]cyclobutane-1-carbonitrile has a molecular weight of 315.27 g/mol, XLogP of 4.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-2-[(4R,5R)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 134854414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).