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

C14H25BClNO2 — CID 53482063

IUPAC(2S)-2-[(1R,2S,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine;hydrochloride
SMILESCC1(C)[C@H]2C[C@@H]3OB([C@H]4CCCN4)O[C@@]3(C)[C@@H]1C2.Cl
InChIInChI=1S/C14H24BNO2.ClH/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;1H/t9-,10-,11+,12-,14+;/m1./s1
InChIKeyOVVMNBVQOPZMPY-NABUFDMJSA-N
MW285.62 g/mol
LogP2.43
Rot. Bonds1

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

(2S)-2-[(1R,2S,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine;hydrochloride (PubChem CID 53482063) has the molecular formula C14H25BClNO2 and a molecular weight of 285.62 g/mol. Its IUPAC name is (2S)-2-[(1R,2S,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine;hydrochloride.

Molecular Properties

Compound Name(2S)-2-[(1R,2S,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine;hydrochloride
PubChem CID53482063
Molecular FormulaC14H25BClNO2
Molecular Weight285.62 g/mol
Exact Mass285.17
IUPAC Name(2S)-2-[(1R,2S,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine;hydrochloride
SMILESCC1(C)[C@H]2C[C@@H]3OB([C@H]4CCCN4)O[C@@]3(C)[C@@H]1C2.Cl
InChIInChI=1S/C14H24BNO2.ClH/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;1H/t9-,10-,11+,12-,14+;/m1./s1
InChIKeyOVVMNBVQOPZMPY-NABUFDMJSA-N
XLogP2.43
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.62
LogP ≤ 52.43
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-[(1R,2S,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine;hydrochloride?
The IUPAC name of (2S)-2-[(1R,2S,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine;hydrochloride (CID 53482063) is (2S)-2-[(1R,2S,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine;hydrochloride.
What is the SMILES notation for (2S)-2-[(1R,2S,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine;hydrochloride?
The canonical SMILES for (2S)-2-[(1R,2S,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine;hydrochloride is CC1(C)[C@H]2C[C@@H]3OB([C@H]4CCCN4)O[C@@]3(C)[C@@H]1C2.Cl.
What is the InChIKey of (2S)-2-[(1R,2S,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine;hydrochloride?
The InChIKey is OVVMNBVQOPZMPY-NABUFDMJSA-N. The full InChI is InChI=1S/C14H24BNO2.ClH/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;1H/t9-,10-,11+,12-,14+;/m1./s1.
What are the key properties of (2S)-2-[(1R,2S,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine;hydrochloride?
(2S)-2-[(1R,2S,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine;hydrochloride has a molecular weight of 285.62 g/mol, XLogP of 2.43, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1R,2S,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine;hydrochloride is sourced from PubChem (CID 53482063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).