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

C16H28BNO2 — CID 58836630

IUPAC1-methyl-2-[(1R,2S,6R,8R)-2,6,9,9-tetramethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine
SMILESCN1CCCC1B1O[C@]2(C)C[C@H]3C[C@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C16H28BNO2/c1-14(2)11-9-12(14)16(4)15(3,10-11)19-17(20-16)13-7-6-8-18(13)5/h11-13H,6-10H2,1-5H3/t11-,12-,13?,15-,16+/m1/s1
InChIKeyULLNYISKCBEQNT-LVMBCBDASA-N
MW277.22 g/mol
LogP2.74
Rot. Bonds1

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

1-methyl-2-[(1R,2S,6R,8R)-2,6,9,9-tetramethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine (PubChem CID 58836630) has the molecular formula C16H28BNO2 and a molecular weight of 277.22 g/mol. Its IUPAC name is 1-methyl-2-[(1R,2S,6R,8R)-2,6,9,9-tetramethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine.

Molecular Properties

Compound Name1-methyl-2-[(1R,2S,6R,8R)-2,6,9,9-tetramethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine
PubChem CID58836630
Molecular FormulaC16H28BNO2
Molecular Weight277.22 g/mol
Exact Mass277.22
IUPAC Name1-methyl-2-[(1R,2S,6R,8R)-2,6,9,9-tetramethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine
SMILESCN1CCCC1B1O[C@]2(C)C[C@H]3C[C@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C16H28BNO2/c1-14(2)11-9-12(14)16(4)15(3,10-11)19-17(20-16)13-7-6-8-18(13)5/h11-13H,6-10H2,1-5H3/t11-,12-,13?,15-,16+/m1/s1
InChIKeyULLNYISKCBEQNT-LVMBCBDASA-N
XLogP2.74
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.22
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-methyl-2-[(1R,2S,6R,8R)-2,6,9,9-tetramethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine with MolForge

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Related Compounds

2,4,6,9,9-pentamethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 18723915
(1R)-2-methyl-1-[(1S,2S,6R,8S)-2,6,9,9-tetramethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-1-amine;hydrochloride
CID 138393824
2-amino-1-[(2R)-2-[(2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]ethanone
CID 70894744
2-amino-1-[2-[(2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]ethanone
CID 70894746
2-amino-1-[2-[(2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]ethanone
CID 59282806
tert-butyl (2S)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine-1-carboxylate
CID 11002575
2-methylpropyl (2R)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine-1-carboxylate
CID 10472987
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
(2S)-2-(3-hydroxy-1-adamantyl)-1-[(2R)-2-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]propan-1-one
CID 158956715
(2S,6S)-4-cyclohexyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 102243641
(1S,2S,6R,8R)-2,9,9-trimethyl-4-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 154825387
(2S)-2-amino-3,3-dimethyl-1-[(2R)-2-[(1R,2R,6S,8R)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]butan-1-one
CID 10570614

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[(1R,2S,6R,8R)-2,6,9,9-tetramethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine?
The IUPAC name of 1-methyl-2-[(1R,2S,6R,8R)-2,6,9,9-tetramethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine (CID 58836630) is 1-methyl-2-[(1R,2S,6R,8R)-2,6,9,9-tetramethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine.
What is the SMILES notation for 1-methyl-2-[(1R,2S,6R,8R)-2,6,9,9-tetramethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine?
The canonical SMILES for 1-methyl-2-[(1R,2S,6R,8R)-2,6,9,9-tetramethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine is CN1CCCC1B1O[C@]2(C)C[C@H]3C[C@H](C3(C)C)[C@]2(C)O1.
What is the InChIKey of 1-methyl-2-[(1R,2S,6R,8R)-2,6,9,9-tetramethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine?
The InChIKey is ULLNYISKCBEQNT-LVMBCBDASA-N. The full InChI is InChI=1S/C16H28BNO2/c1-14(2)11-9-12(14)16(4)15(3,10-11)19-17(20-16)13-7-6-8-18(13)5/h11-13H,6-10H2,1-5H3/t11-,12-,13?,15-,16+/m1/s1.
What are the key properties of 1-methyl-2-[(1R,2S,6R,8R)-2,6,9,9-tetramethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine?
1-methyl-2-[(1R,2S,6R,8R)-2,6,9,9-tetramethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine has a molecular weight of 277.22 g/mol, XLogP of 2.74, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[(1R,2S,6R,8R)-2,6,9,9-tetramethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine is sourced from PubChem (CID 58836630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).