1-but-1-en-2-yl-2-(2,9,9-trimethyl-5-oxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)pyrrolidine

C19H32BNO — CID 174043748

IUPAC1-but-1-en-2-yl-2-(2,9,9-trimethyl-5-oxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)pyrrolidine
SMILESC=C(CC)N1CCCC1B1CC2(C)C(CC3CC2C3(C)C)O1
InChIInChI=1S/C19H32BNO/c1-6-13(2)21-9-7-8-17(21)20-12-19(5)15-10-14(18(15,3)4)11-16(19)22-20/h14-17H,2,6-12H2,1,3-5H3
InChIKeyLTKHOMSSRQNWIF-UHFFFAOYSA-N
MW301.28 g/mol
LogP4.38
Rot. Bonds3

About 1-but-1-en-2-yl-2-(2,9,9-trimethyl-5-oxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)pyrrolidine

1-but-1-en-2-yl-2-(2,9,9-trimethyl-5-oxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)pyrrolidine (PubChem CID 174043748) has the molecular formula C19H32BNO and a molecular weight of 301.28 g/mol. Its IUPAC name is 1-but-1-en-2-yl-2-(2,9,9-trimethyl-5-oxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)pyrrolidine.

Molecular Properties

Compound Name1-but-1-en-2-yl-2-(2,9,9-trimethyl-5-oxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)pyrrolidine
PubChem CID174043748
Molecular FormulaC19H32BNO
Molecular Weight301.28 g/mol
Exact Mass301.26
IUPAC Name1-but-1-en-2-yl-2-(2,9,9-trimethyl-5-oxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)pyrrolidine
SMILESC=C(CC)N1CCCC1B1CC2(C)C(CC3CC2C3(C)C)O1
InChIInChI=1S/C19H32BNO/c1-6-13(2)21-9-7-8-17(21)20-12-19(5)15-10-14(18(15,3)4)11-16(19)22-20/h14-17H,2,6-12H2,1,3-5H3
InChIKeyLTKHOMSSRQNWIF-UHFFFAOYSA-N
XLogP4.38
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.28
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-but-1-en-2-yl-2-(2,9,9-trimethyl-5-oxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)pyrrolidine?
The IUPAC name of 1-but-1-en-2-yl-2-(2,9,9-trimethyl-5-oxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)pyrrolidine (CID 174043748) is 1-but-1-en-2-yl-2-(2,9,9-trimethyl-5-oxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)pyrrolidine.
What is the SMILES notation for 1-but-1-en-2-yl-2-(2,9,9-trimethyl-5-oxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)pyrrolidine?
The canonical SMILES for 1-but-1-en-2-yl-2-(2,9,9-trimethyl-5-oxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)pyrrolidine is C=C(CC)N1CCCC1B1CC2(C)C(CC3CC2C3(C)C)O1.
What is the InChIKey of 1-but-1-en-2-yl-2-(2,9,9-trimethyl-5-oxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)pyrrolidine?
The InChIKey is LTKHOMSSRQNWIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32BNO/c1-6-13(2)21-9-7-8-17(21)20-12-19(5)15-10-14(18(15,3)4)11-16(19)22-20/h14-17H,2,6-12H2,1,3-5H3.
What are the key properties of 1-but-1-en-2-yl-2-(2,9,9-trimethyl-5-oxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)pyrrolidine?
1-but-1-en-2-yl-2-(2,9,9-trimethyl-5-oxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)pyrrolidine has a molecular weight of 301.28 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-1-en-2-yl-2-(2,9,9-trimethyl-5-oxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)pyrrolidine is sourced from PubChem (CID 174043748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).