2-amino-1-[2-[(6S)-6,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]dec-1(9)-en-4-yl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one

C19H31BN2O3 — CID 89079146

IUPAC2-amino-1-[2-[(6S)-6,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]dec-1(9)-en-4-yl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
SMILESCC1=C2CC1C[C@]1(C)OB(C3CCCN3C(=O)C(N)C(C)(C)C)OC21
InChIInChI=1S/C19H31BN2O3/c1-11-12-9-13(11)16-19(5,10-12)25-20(24-16)14-7-6-8-22(14)17(23)15(21)18(2,3)4/h12,14-16H,6-10,21H2,1-5H3/t12?,14?,15?,16?,19-/m0/s1
InChIKeyQSTLCXHDLLCCJP-UBEICAPYSA-N
MW346.28 g/mol
LogP2.29
Rot. Bonds2

About 2-amino-1-[2-[(6S)-6,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]dec-1(9)-en-4-yl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one

2-amino-1-[2-[(6S)-6,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]dec-1(9)-en-4-yl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one (PubChem CID 89079146) has the molecular formula C19H31BN2O3 and a molecular weight of 346.28 g/mol. Its IUPAC name is 2-amino-1-[2-[(6S)-6,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]dec-1(9)-en-4-yl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name2-amino-1-[2-[(6S)-6,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]dec-1(9)-en-4-yl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
PubChem CID89079146
Molecular FormulaC19H31BN2O3
Molecular Weight346.28 g/mol
Exact Mass346.24
IUPAC Name2-amino-1-[2-[(6S)-6,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]dec-1(9)-en-4-yl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
SMILESCC1=C2CC1C[C@]1(C)OB(C3CCCN3C(=O)C(N)C(C)(C)C)OC21
InChIInChI=1S/C19H31BN2O3/c1-11-12-9-13(11)16-19(5,10-12)25-20(24-16)14-7-6-8-22(14)17(23)15(21)18(2,3)4/h12,14-16H,6-10,21H2,1-5H3/t12?,14?,15?,16?,19-/m0/s1
InChIKeyQSTLCXHDLLCCJP-UBEICAPYSA-N
XLogP2.29
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.28
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[2-[(6S)-6,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]dec-1(9)-en-4-yl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one?
The IUPAC name of 2-amino-1-[2-[(6S)-6,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]dec-1(9)-en-4-yl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one (CID 89079146) is 2-amino-1-[2-[(6S)-6,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]dec-1(9)-en-4-yl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for 2-amino-1-[2-[(6S)-6,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]dec-1(9)-en-4-yl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one?
The canonical SMILES for 2-amino-1-[2-[(6S)-6,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]dec-1(9)-en-4-yl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one is CC1=C2CC1C[C@]1(C)OB(C3CCCN3C(=O)C(N)C(C)(C)C)OC21.
What is the InChIKey of 2-amino-1-[2-[(6S)-6,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]dec-1(9)-en-4-yl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one?
The InChIKey is QSTLCXHDLLCCJP-UBEICAPYSA-N. The full InChI is InChI=1S/C19H31BN2O3/c1-11-12-9-13(11)16-19(5,10-12)25-20(24-16)14-7-6-8-22(14)17(23)15(21)18(2,3)4/h12,14-16H,6-10,21H2,1-5H3/t12?,14?,15?,16?,19-/m0/s1.
What are the key properties of 2-amino-1-[2-[(6S)-6,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]dec-1(9)-en-4-yl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one?
2-amino-1-[2-[(6S)-6,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]dec-1(9)-en-4-yl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one has a molecular weight of 346.28 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[2-[(6S)-6,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]dec-1(9)-en-4-yl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 89079146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).