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

C13H23BClNO2 — CID 88912000

IUPAC(1R)-N-chloro-1-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-1-amine
SMILESCC[C@H](NCl)B1OC2CC3CC(C3(C)C)[C@]2(C)O1
InChIInChI=1S/C13H23BClNO2/c1-5-11(16-15)14-17-10-7-8-6-9(12(8,2)3)13(10,4)18-14/h8-11,16H,5-7H2,1-4H3/t8?,9?,10?,11-,13-/m0/s1
InChIKeyVTFRNIPLPRYAFV-CITVPBLTSA-N
MW271.60 g/mol
LogP2.78
Rot. Bonds3

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

(1R)-N-chloro-1-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-1-amine (PubChem CID 88912000) has the molecular formula C13H23BClNO2 and a molecular weight of 271.60 g/mol. Its IUPAC name is (1R)-N-chloro-1-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-1-amine.

Molecular Properties

Compound Name(1R)-N-chloro-1-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-1-amine
PubChem CID88912000
Molecular FormulaC13H23BClNO2
Molecular Weight271.60 g/mol
Exact Mass271.15
IUPAC Name(1R)-N-chloro-1-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-1-amine
SMILESCC[C@H](NCl)B1OC2CC3CC(C3(C)C)[C@]2(C)O1
InChIInChI=1S/C13H23BClNO2/c1-5-11(16-15)14-17-10-7-8-6-9(12(8,2)3)13(10,4)18-14/h8-11,16H,5-7H2,1-4H3/t8?,9?,10?,11-,13-/m0/s1
InChIKeyVTFRNIPLPRYAFV-CITVPBLTSA-N
XLogP2.78
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.60
LogP ≤ 52.78
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-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-1-amine?
The IUPAC name of (1R)-N-chloro-1-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-1-amine (CID 88912000) is (1R)-N-chloro-1-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-1-amine.
What is the SMILES notation for (1R)-N-chloro-1-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-1-amine?
The canonical SMILES for (1R)-N-chloro-1-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-1-amine is CC[C@H](NCl)B1OC2CC3CC(C3(C)C)[C@]2(C)O1.
What is the InChIKey of (1R)-N-chloro-1-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-1-amine?
The InChIKey is VTFRNIPLPRYAFV-CITVPBLTSA-N. The full InChI is InChI=1S/C13H23BClNO2/c1-5-11(16-15)14-17-10-7-8-6-9(12(8,2)3)13(10,4)18-14/h8-11,16H,5-7H2,1-4H3/t8?,9?,10?,11-,13-/m0/s1.
What are the key properties of (1R)-N-chloro-1-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-1-amine?
(1R)-N-chloro-1-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-1-amine has a molecular weight of 271.60 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-chloro-1-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-1-amine is sourced from PubChem (CID 88912000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).