(2R)-2-(2,3-dihydro-1-benzofuran-3-yl)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine

C20H28BNO3 — CID 162470520

IUPAC(2R)-2-(2,3-dihydro-1-benzofuran-3-yl)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine
SMILESCC1(C)[C@@H]2C[C@H]3OB([C@@H](CN)C4COc5ccccc54)O[C@@]3(C)[C@H]1C2
InChIInChI=1S/C20H28BNO3/c1-19(2)12-8-17(19)20(3)18(9-12)24-21(25-20)15(10-22)14-11-23-16-7-5-4-6-13(14)16/h4-7,12,14-15,17-18H,8-11,22H2,1-3H3/t12-,14?,15-,17-,18+,20-/m0/s1
InChIKeyYPMOBMSBXKYQIX-MNDRPMHISA-N
MW341.26 g/mol
LogP3.22
Rot. Bonds3

About (2R)-2-(2,3-dihydro-1-benzofuran-3-yl)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine

(2R)-2-(2,3-dihydro-1-benzofuran-3-yl)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine (PubChem CID 162470520) has the molecular formula C20H28BNO3 and a molecular weight of 341.26 g/mol. Its IUPAC name is (2R)-2-(2,3-dihydro-1-benzofuran-3-yl)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine.

Molecular Properties

Compound Name(2R)-2-(2,3-dihydro-1-benzofuran-3-yl)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine
PubChem CID162470520
Molecular FormulaC20H28BNO3
Molecular Weight341.26 g/mol
Exact Mass341.22
IUPAC Name(2R)-2-(2,3-dihydro-1-benzofuran-3-yl)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine
SMILESCC1(C)[C@@H]2C[C@H]3OB([C@@H](CN)C4COc5ccccc54)O[C@@]3(C)[C@H]1C2
InChIInChI=1S/C20H28BNO3/c1-19(2)12-8-17(19)20(3)18(9-12)24-21(25-20)15(10-22)14-11-23-16-7-5-4-6-13(14)16/h4-7,12,14-15,17-18H,8-11,22H2,1-3H3/t12-,14?,15-,17-,18+,20-/m0/s1
InChIKeyYPMOBMSBXKYQIX-MNDRPMHISA-N
XLogP3.22
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.26
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R)-2-(2,3-dihydro-1-benzofuran-3-yl)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine with MolForge

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Related Compounds

(1S,2S,6R,8S)-4-[(1S)-1-chloro-2-(2,3-dihydro-1-benzofuran-3-yl)ethyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane;(1R)-2-(2,3-dihydro-1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-N,N-bis(trimethylsilyl)ethanamine
CID 162166520
[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methanediamine
CID 149128780
(1R)-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-1-amine
CID 58021886
2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine
CID 140861701
(1R)-2-(4-methylphenyl)-1-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-N,N-bis(trimethylsilyl)ethanamine
CID 140861703
(1S)-2-methyl-1-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-1-amine
CID 59041462
(1R)-2-[(3S)-2,3-dihydro-1-benzofuran-3-yl]-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine;(1S,2R,4R)-N-[(1R)-2-[(3S)-2,3-dihydro-1-benzofuran-3-yl]-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide;(1S,2R,4R)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid;hydrochloride
CID 157454806
(1R)-2-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-1-amine;hydrochloride
CID 56972088
(1R)-N-chloro-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine
CID 90165197
(1S,2S,6R,8S)-2,9,9-trimethyl-4-[(2S)-1-phenylmethoxybut-3-en-2-yl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 134853728
(2S,6R)-4-[(1S)-1-chloro-2-methylpropyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 59041458
2-(1-benzofuran-3-yl)-N-methyl-1-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine
CID 142595831

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2,3-dihydro-1-benzofuran-3-yl)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine?
The IUPAC name of (2R)-2-(2,3-dihydro-1-benzofuran-3-yl)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine (CID 162470520) is (2R)-2-(2,3-dihydro-1-benzofuran-3-yl)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine.
What is the SMILES notation for (2R)-2-(2,3-dihydro-1-benzofuran-3-yl)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine?
The canonical SMILES for (2R)-2-(2,3-dihydro-1-benzofuran-3-yl)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine is CC1(C)[C@@H]2C[C@H]3OB([C@@H](CN)C4COc5ccccc54)O[C@@]3(C)[C@H]1C2.
What is the InChIKey of (2R)-2-(2,3-dihydro-1-benzofuran-3-yl)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine?
The InChIKey is YPMOBMSBXKYQIX-MNDRPMHISA-N. The full InChI is InChI=1S/C20H28BNO3/c1-19(2)12-8-17(19)20(3)18(9-12)24-21(25-20)15(10-22)14-11-23-16-7-5-4-6-13(14)16/h4-7,12,14-15,17-18H,8-11,22H2,1-3H3/t12-,14?,15-,17-,18+,20-/m0/s1.
What are the key properties of (2R)-2-(2,3-dihydro-1-benzofuran-3-yl)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine?
(2R)-2-(2,3-dihydro-1-benzofuran-3-yl)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine has a molecular weight of 341.26 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2,3-dihydro-1-benzofuran-3-yl)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine is sourced from PubChem (CID 162470520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).