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

C14H24BNO2 — CID 134692393

IUPAC(2S)-2-[(2R,6S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine
SMILESCC1(C)C2CC1[C@@]1(C)OB([C@H]3CCCN3)O[C@H]1C2
InChIInChI=1S/C14H24BNO2/c1-13(2)9-7-10(13)14(3)11(8-9)17-15(18-14)12-5-4-6-16-12/h9-12,16H,4-8H2,1-3H3/t9?,10?,11-,12+,14+/m0/s1
InChIKeyQWXSWNPNLGZAGQ-RLCQYFOASA-N
MW249.16 g/mol
LogP2.01
Rot. Bonds1

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

(2S)-2-[(2R,6S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine (PubChem CID 134692393) has the molecular formula C14H24BNO2 and a molecular weight of 249.16 g/mol. Its IUPAC name is (2S)-2-[(2R,6S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine.

Molecular Properties

Compound Name(2S)-2-[(2R,6S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine
PubChem CID134692393
Molecular FormulaC14H24BNO2
Molecular Weight249.16 g/mol
Exact Mass249.19
IUPAC Name(2S)-2-[(2R,6S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine
SMILESCC1(C)C2CC1[C@@]1(C)OB([C@H]3CCCN3)O[C@H]1C2
InChIInChI=1S/C14H24BNO2/c1-13(2)9-7-10(13)14(3)11(8-9)17-15(18-14)12-5-4-6-16-12/h9-12,16H,4-8H2,1-3H3/t9?,10?,11-,12+,14+/m0/s1
InChIKeyQWXSWNPNLGZAGQ-RLCQYFOASA-N
XLogP2.01
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 ≤ 52.01
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 (2S)-2-[(2R,6S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine?
The IUPAC name of (2S)-2-[(2R,6S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine (CID 134692393) is (2S)-2-[(2R,6S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine.
What is the SMILES notation for (2S)-2-[(2R,6S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine?
The canonical SMILES for (2S)-2-[(2R,6S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine is CC1(C)C2CC1[C@@]1(C)OB([C@H]3CCCN3)O[C@H]1C2.
What is the InChIKey of (2S)-2-[(2R,6S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine?
The InChIKey is QWXSWNPNLGZAGQ-RLCQYFOASA-N. The full InChI is InChI=1S/C14H24BNO2/c1-13(2)9-7-10(13)14(3)11(8-9)17-15(18-14)12-5-4-6-16-12/h9-12,16H,4-8H2,1-3H3/t9?,10?,11-,12+,14+/m0/s1.
What are the key properties of (2S)-2-[(2R,6S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine?
(2S)-2-[(2R,6S)-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 2.01, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2R,6S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine is sourced from PubChem (CID 134692393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).