(1R)-N-chloro-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine

C12H21BClNO2 — CID 90165197

IUPAC(1R)-N-chloro-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine
SMILESC[C@H](NCl)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C12H21BClNO2/c1-7(15-14)13-16-10-6-8-5-9(11(8,2)3)12(10,4)17-13/h7-10,15H,5-6H2,1-4H3/t7-,8-,9-,10+,12-/m0/s1
InChIKeyQUMYOGSRUOJGHL-GBVMLCMLSA-N
MW257.57 g/mol
LogP2.39
Rot. Bonds2

About (1R)-N-chloro-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine

(1R)-N-chloro-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine (PubChem CID 90165197) has the molecular formula C12H21BClNO2 and a molecular weight of 257.57 g/mol. Its IUPAC name is (1R)-N-chloro-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine.

Molecular Properties

Compound Name(1R)-N-chloro-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine
PubChem CID90165197
Molecular FormulaC12H21BClNO2
Molecular Weight257.57 g/mol
Exact Mass257.14
IUPAC Name(1R)-N-chloro-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine
SMILESC[C@H](NCl)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C12H21BClNO2/c1-7(15-14)13-16-10-6-8-5-9(11(8,2)3)12(10,4)17-13/h7-10,15H,5-6H2,1-4H3/t7-,8-,9-,10+,12-/m0/s1
InChIKeyQUMYOGSRUOJGHL-GBVMLCMLSA-N
XLogP2.39
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.57
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R)-N-chloro-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine?
The IUPAC name of (1R)-N-chloro-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine (CID 90165197) is (1R)-N-chloro-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine.
What is the SMILES notation for (1R)-N-chloro-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine?
The canonical SMILES for (1R)-N-chloro-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine is C[C@H](NCl)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.
What is the InChIKey of (1R)-N-chloro-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine?
The InChIKey is QUMYOGSRUOJGHL-GBVMLCMLSA-N. The full InChI is InChI=1S/C12H21BClNO2/c1-7(15-14)13-16-10-6-8-5-9(11(8,2)3)12(10,4)17-13/h7-10,15H,5-6H2,1-4H3/t7-,8-,9-,10+,12-/m0/s1.
What are the key properties of (1R)-N-chloro-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine?
(1R)-N-chloro-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine has a molecular weight of 257.57 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-chloro-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine is sourced from PubChem (CID 90165197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).