(3R,4S)-4-azido-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5S)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]pentanenitrile

C25H45BN4O3Si — CID 10576955

IUPAC(3R,4S)-4-azido-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5S)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]pentanenitrile
SMILESCC(C)(C)[Si](C)(C)OC[C@@H](N=[N+]=[N-])[C@@H](CC#N)B1O[C@@H](C2CCCCC2)[C@H](C2CCCCC2)O1
InChIInChI=1S/C25H45BN4O3Si/c1-25(2,3)34(4,5)31-18-22(29-30-28)21(16-17-27)26-32-23(19-12-8-6-9-13-19)24(33-26)20-14-10-7-11-15-20/h19-24H,6-16,18H2,1-5H3/t21-,22-,23+,24+/m1/s1
InChIKeyVBXULQMFDQUONR-LWSSLDFYSA-N
MW488.56 g/mol
LogP7.40
Rot. Bonds9

About (3R,4S)-4-azido-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5S)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]pentanenitrile

(3R,4S)-4-azido-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5S)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]pentanenitrile (PubChem CID 10576955) has the molecular formula C25H45BN4O3Si and a molecular weight of 488.56 g/mol. Its IUPAC name is (3R,4S)-4-azido-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5S)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]pentanenitrile.

Molecular Properties

Compound Name(3R,4S)-4-azido-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5S)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]pentanenitrile
PubChem CID10576955
Molecular FormulaC25H45BN4O3Si
Molecular Weight488.56 g/mol
Exact Mass488.34
IUPAC Name(3R,4S)-4-azido-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5S)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]pentanenitrile
SMILESCC(C)(C)[Si](C)(C)OC[C@@H](N=[N+]=[N-])[C@@H](CC#N)B1O[C@@H](C2CCCCC2)[C@H](C2CCCCC2)O1
InChIInChI=1S/C25H45BN4O3Si/c1-25(2,3)34(4,5)31-18-22(29-30-28)21(16-17-27)26-32-23(19-12-8-6-9-13-19)24(33-26)20-14-10-7-11-15-20/h19-24H,6-16,18H2,1-5H3/t21-,22-,23+,24+/m1/s1
InChIKeyVBXULQMFDQUONR-LWSSLDFYSA-N
XLogP7.40
TPSA100.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.56
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2-azido-2-[(4S,5S)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]ethoxy]-tert-butyl-dimethylsilane
CID 10788998
(3R,4S)-4-azido-3-[(R)-bromo-[(4S,5S)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]methyl]-5-[tert-butyl(dimethyl)silyl]oxypentanenitrile
CID 10603343

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-azido-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5S)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]pentanenitrile?
The IUPAC name of (3R,4S)-4-azido-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5S)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]pentanenitrile (CID 10576955) is (3R,4S)-4-azido-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5S)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]pentanenitrile.
What is the SMILES notation for (3R,4S)-4-azido-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5S)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]pentanenitrile?
The canonical SMILES for (3R,4S)-4-azido-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5S)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]pentanenitrile is CC(C)(C)[Si](C)(C)OC[C@@H](N=[N+]=[N-])[C@@H](CC#N)B1O[C@@H](C2CCCCC2)[C@H](C2CCCCC2)O1.
What is the InChIKey of (3R,4S)-4-azido-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5S)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]pentanenitrile?
The InChIKey is VBXULQMFDQUONR-LWSSLDFYSA-N. The full InChI is InChI=1S/C25H45BN4O3Si/c1-25(2,3)34(4,5)31-18-22(29-30-28)21(16-17-27)26-32-23(19-12-8-6-9-13-19)24(33-26)20-14-10-7-11-15-20/h19-24H,6-16,18H2,1-5H3/t21-,22-,23+,24+/m1/s1.
What are the key properties of (3R,4S)-4-azido-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5S)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]pentanenitrile?
(3R,4S)-4-azido-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5S)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]pentanenitrile has a molecular weight of 488.56 g/mol, XLogP of 7.40, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-azido-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5S)-4,5-dicyclohexyl-1,3,2-dioxaborolan-2-yl]pentanenitrile is sourced from PubChem (CID 10576955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).