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

C14H24BNO2 — CID 91667151

IUPAC(3R)-3-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine
SMILESCC1(C)[C@@H]2C[C@H]3OB([C@@H]4CCNC4)O[C@@]3(C)[C@H]1C2
InChIInChI=1S/C14H24BNO2/c1-13(2)9-6-11(13)14(3)12(7-9)17-15(18-14)10-4-5-16-8-10/h9-12,16H,4-8H2,1-3H3/t9-,10+,11-,12+,14-/m0/s1
InChIKeyKHGRKWLFTZSXGZ-XJGUIPMBSA-N
MW249.16 g/mol
LogP2.08
Rot. Bonds1

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

(3R)-3-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine (PubChem CID 91667151) has the molecular formula C14H24BNO2 and a molecular weight of 249.16 g/mol. Its IUPAC name is (3R)-3-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine.

Molecular Properties

Compound Name(3R)-3-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine
PubChem CID91667151
Molecular FormulaC14H24BNO2
Molecular Weight249.16 g/mol
Exact Mass249.19
IUPAC Name(3R)-3-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine
SMILESCC1(C)[C@@H]2C[C@H]3OB([C@@H]4CCNC4)O[C@@]3(C)[C@H]1C2
InChIInChI=1S/C14H24BNO2/c1-13(2)9-6-11(13)14(3)12(7-9)17-15(18-14)10-4-5-16-8-10/h9-12,16H,4-8H2,1-3H3/t9-,10+,11-,12+,14-/m0/s1
InChIKeyKHGRKWLFTZSXGZ-XJGUIPMBSA-N
XLogP2.08
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.16
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine?
The IUPAC name of (3R)-3-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine (CID 91667151) is (3R)-3-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine.
What is the SMILES notation for (3R)-3-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine?
The canonical SMILES for (3R)-3-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine is CC1(C)[C@@H]2C[C@H]3OB([C@@H]4CCNC4)O[C@@]3(C)[C@H]1C2.
What is the InChIKey of (3R)-3-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine?
The InChIKey is KHGRKWLFTZSXGZ-XJGUIPMBSA-N. The full InChI is InChI=1S/C14H24BNO2/c1-13(2)9-6-11(13)14(3)12(7-9)17-15(18-14)10-4-5-16-8-10/h9-12,16H,4-8H2,1-3H3/t9-,10+,11-,12+,14-/m0/s1.
What are the key properties of (3R)-3-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine?
(3R)-3-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine has a molecular weight of 249.16 g/mol, XLogP of 2.08, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine is sourced from PubChem (CID 91667151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).