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

C18H26BNO2 — CID 142596376

IUPAC(1R)-2-phenyl-1-[(1S,2S,6R,8S)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine
SMILESCC1(C)[C@H]2C[C@@H]1[C@@H]1OB([C@@H](N)Cc3ccccc3)O[C@]1(C)C2
InChIInChI=1S/C18H26BNO2/c1-17(2)13-10-14(17)16-18(3,11-13)22-19(21-16)15(20)9-12-7-5-4-6-8-12/h4-8,13-16H,9-11,20H2,1-3H3/t13-,14+,15-,16-,18+/m0/s1
InChIKeyFTJVQMHOFOBWSN-ULQWZQFMSA-N
MW299.22 g/mol
LogP2.82
Rot. Bonds3

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

(1R)-2-phenyl-1-[(1S,2S,6R,8S)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine (PubChem CID 142596376) has the molecular formula C18H26BNO2 and a molecular weight of 299.22 g/mol. Its IUPAC name is (1R)-2-phenyl-1-[(1S,2S,6R,8S)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine.

Molecular Properties

Compound Name(1R)-2-phenyl-1-[(1S,2S,6R,8S)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine
PubChem CID142596376
Molecular FormulaC18H26BNO2
Molecular Weight299.22 g/mol
Exact Mass299.21
IUPAC Name(1R)-2-phenyl-1-[(1S,2S,6R,8S)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine
SMILESCC1(C)[C@H]2C[C@@H]1[C@@H]1OB([C@@H](N)Cc3ccccc3)O[C@]1(C)C2
InChIInChI=1S/C18H26BNO2/c1-17(2)13-10-14(17)16-18(3,11-13)22-19(21-16)15(20)9-12-7-5-4-6-8-12/h4-8,13-16H,9-11,20H2,1-3H3/t13-,14+,15-,16-,18+/m0/s1
InChIKeyFTJVQMHOFOBWSN-ULQWZQFMSA-N
XLogP2.82
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.22
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

[2-phenyl-1-[(1S,2S,6R,8S)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl] carbamate
CID 175051700
(1R)-2-phenyl-1-[(1R,2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine
CID 122130654
2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine
CID 57358170
2-phenyl-1-[(2S)-2,9,9-trimethyl-6-propan-2-yl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine
CID 142596624
methyl hypochlorite;2-phenyl-1-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine
CID 142596368
(1R,2S,6R,8R)-6,9,9-trimethyl-4-[(1S,2S,6R,8S)-6,9,9-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 11199126
(1R)-1-[(1S,2S,3R,7R)-3,7-dimethyl-8,10-dioxa-9-boratetracyclo[5.3.0.02,4.03,5]decan-9-yl]propan-1-amine
CID 70948072
N-[(1S)-2-azido-1-[(1R,6S,8R)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-thiophen-2-ylacetamide
CID 123568256
(1S,6S)-4,7,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octane
CID 169187540
3-phenyl-1-[(1S,2S,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-1-amine;hydrochloride
CID 164889520
(2S)-2-amino-N-[(1R)-1-[(1S,2S,6R,8S)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-3-methylbutyl]-3-phenylpropanamide;hydrochloride
CID 163197226
CID 90817256
CID 90817256

Frequently Asked Questions

What is the IUPAC name of (1R)-2-phenyl-1-[(1S,2S,6R,8S)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine?
The IUPAC name of (1R)-2-phenyl-1-[(1S,2S,6R,8S)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine (CID 142596376) is (1R)-2-phenyl-1-[(1S,2S,6R,8S)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine.
What is the SMILES notation for (1R)-2-phenyl-1-[(1S,2S,6R,8S)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine?
The canonical SMILES for (1R)-2-phenyl-1-[(1S,2S,6R,8S)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine is CC1(C)[C@H]2C[C@@H]1[C@@H]1OB([C@@H](N)Cc3ccccc3)O[C@]1(C)C2.
What is the InChIKey of (1R)-2-phenyl-1-[(1S,2S,6R,8S)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine?
The InChIKey is FTJVQMHOFOBWSN-ULQWZQFMSA-N. The full InChI is InChI=1S/C18H26BNO2/c1-17(2)13-10-14(17)16-18(3,11-13)22-19(21-16)15(20)9-12-7-5-4-6-8-12/h4-8,13-16H,9-11,20H2,1-3H3/t13-,14+,15-,16-,18+/m0/s1.
What are the key properties of (1R)-2-phenyl-1-[(1S,2S,6R,8S)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine?
(1R)-2-phenyl-1-[(1S,2S,6R,8S)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine has a molecular weight of 299.22 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-phenyl-1-[(1S,2S,6R,8S)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine is sourced from PubChem (CID 142596376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).