(1R,2R,6S)-4-(1-isocyanocyclopropyl)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane

C14H20BNO2 — CID 90745624

IUPAC(1R,2R,6S)-4-(1-isocyanocyclopropyl)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
SMILES[C-]#[N+]C1(B2O[C@@H]3[C@@H]4CC(C[C@]3(C)O2)C4(C)C)CC1
InChIInChI=1S/C14H20BNO2/c1-12(2)9-7-10(12)11-13(3,8-9)18-15(17-11)14(16-4)5-6-14/h9-11H,5-8H2,1-3H3/t9?,10-,11+,13-/m0/s1
InChIKeyNMZIKNZLPGKDIJ-UIFQDHKGSA-N
MW245.13 g/mol
LogP2.71
Rot. Bonds1

About (1R,2R,6S)-4-(1-isocyanocyclopropyl)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane

(1R,2R,6S)-4-(1-isocyanocyclopropyl)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane (PubChem CID 90745624) has the molecular formula C14H20BNO2 and a molecular weight of 245.13 g/mol. Its IUPAC name is (1R,2R,6S)-4-(1-isocyanocyclopropyl)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane.

Molecular Properties

Compound Name(1R,2R,6S)-4-(1-isocyanocyclopropyl)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
PubChem CID90745624
Molecular FormulaC14H20BNO2
Molecular Weight245.13 g/mol
Exact Mass245.16
IUPAC Name(1R,2R,6S)-4-(1-isocyanocyclopropyl)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
SMILES[C-]#[N+]C1(B2O[C@@H]3[C@@H]4CC(C[C@]3(C)O2)C4(C)C)CC1
InChIInChI=1S/C14H20BNO2/c1-12(2)9-7-10(12)11-13(3,8-9)18-15(17-11)14(16-4)5-6-14/h9-11H,5-8H2,1-3H3/t9?,10-,11+,13-/m0/s1
InChIKeyNMZIKNZLPGKDIJ-UIFQDHKGSA-N
XLogP2.71
TPSA22.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.13
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S)-4-(1-isocyanocyclopropyl)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?
The IUPAC name of (1R,2R,6S)-4-(1-isocyanocyclopropyl)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane (CID 90745624) is (1R,2R,6S)-4-(1-isocyanocyclopropyl)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane.
What is the SMILES notation for (1R,2R,6S)-4-(1-isocyanocyclopropyl)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?
The canonical SMILES for (1R,2R,6S)-4-(1-isocyanocyclopropyl)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane is [C-]#[N+]C1(B2O[C@@H]3[C@@H]4CC(C[C@]3(C)O2)C4(C)C)CC1.
What is the InChIKey of (1R,2R,6S)-4-(1-isocyanocyclopropyl)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?
The InChIKey is NMZIKNZLPGKDIJ-UIFQDHKGSA-N. The full InChI is InChI=1S/C14H20BNO2/c1-12(2)9-7-10(12)11-13(3,8-9)18-15(17-11)14(16-4)5-6-14/h9-11H,5-8H2,1-3H3/t9?,10-,11+,13-/m0/s1.
What are the key properties of (1R,2R,6S)-4-(1-isocyanocyclopropyl)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?
(1R,2R,6S)-4-(1-isocyanocyclopropyl)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane has a molecular weight of 245.13 g/mol, XLogP of 2.71, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S)-4-(1-isocyanocyclopropyl)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane is sourced from PubChem (CID 90745624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).