(1S,5R,6R)-7,7-dimethyl-N-[[(2S,3R)-2-phenyloxolan-3-yl]methyl]-2-oxabicyclo[3.2.0]heptan-6-amine

C19H27NO2 — CID 129328478

IUPAC(1S,5R,6R)-7,7-dimethyl-N-[[(2S,3R)-2-phenyloxolan-3-yl]methyl]-2-oxabicyclo[3.2.0]heptan-6-amine
SMILESCC1(C)[C@H](NC[C@H]2CCO[C@@H]2c2ccccc2)[C@H]2CCO[C@@H]21
InChIInChI=1S/C19H27NO2/c1-19(2)17(15-9-11-22-18(15)19)20-12-14-8-10-21-16(14)13-6-4-3-5-7-13/h3-7,14-18,20H,8-12H2,1-2H3/t14-,15-,16-,17-,18+/m1/s1
InChIKeyBKLJEQANZSDSND-ZKXLYKBJSA-N
MW301.43 g/mol
LogP3.17
Rot. Bonds4

About (1S,5R,6R)-7,7-dimethyl-N-[[(2S,3R)-2-phenyloxolan-3-yl]methyl]-2-oxabicyclo[3.2.0]heptan-6-amine

(1S,5R,6R)-7,7-dimethyl-N-[[(2S,3R)-2-phenyloxolan-3-yl]methyl]-2-oxabicyclo[3.2.0]heptan-6-amine (PubChem CID 129328478) has the molecular formula C19H27NO2 and a molecular weight of 301.43 g/mol. Its IUPAC name is (1S,5R,6R)-7,7-dimethyl-N-[[(2S,3R)-2-phenyloxolan-3-yl]methyl]-2-oxabicyclo[3.2.0]heptan-6-amine.

Molecular Properties

Compound Name(1S,5R,6R)-7,7-dimethyl-N-[[(2S,3R)-2-phenyloxolan-3-yl]methyl]-2-oxabicyclo[3.2.0]heptan-6-amine
PubChem CID129328478
Molecular FormulaC19H27NO2
Molecular Weight301.43 g/mol
Exact Mass301.20
IUPAC Name(1S,5R,6R)-7,7-dimethyl-N-[[(2S,3R)-2-phenyloxolan-3-yl]methyl]-2-oxabicyclo[3.2.0]heptan-6-amine
SMILESCC1(C)[C@H](NC[C@H]2CCO[C@@H]2c2ccccc2)[C@H]2CCO[C@@H]21
InChIInChI=1S/C19H27NO2/c1-19(2)17(15-9-11-22-18(15)19)20-12-14-8-10-21-16(14)13-6-4-3-5-7-13/h3-7,14-18,20H,8-12H2,1-2H3/t14-,15-,16-,17-,18+/m1/s1
InChIKeyBKLJEQANZSDSND-ZKXLYKBJSA-N
XLogP3.17
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,5R,6R)-7,7-dimethyl-N-[[(2S,3R)-2-phenyloxolan-3-yl]methyl]-2-oxabicyclo[3.2.0]heptan-6-amine with MolForge

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Launch Full Analysis

Related Compounds

N-[[2-[(dimethylamino)methyl]phenyl]methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64863105
7,7-dimethyl-N-[(1S)-1-phenylethyl]-2-oxabicyclo[3.2.0]heptan-6-amine
CID 81350612
N-[(4-chlorophenyl)methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64864266
7,7-dimethyl-N-(1-phenylpropan-2-yl)-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64863919
7,7-dimethyl-N-[2-(2-methylphenyl)ethyl]-2-oxabicyclo[3.2.0]heptan-6-amine
CID 79762694
7,7-dimethyl-N-[(2-nitrophenyl)methyl]-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64863148
(2R)-2-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-2-phenylethanol
CID 103921748
N-[(3-fluorophenyl)methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64865045
8,8-dimethyl-N-(2-phenylethyl)-2-oxabicyclo[4.2.0]octan-7-amine
CID 64863596
2-[[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]methyl]phenol
CID 115655104
N-methyl-1-[2-(4-phenylphenyl)oxolan-3-yl]methanamine
CID 79367575
7,7-dimethyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64862717

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6R)-7,7-dimethyl-N-[[(2S,3R)-2-phenyloxolan-3-yl]methyl]-2-oxabicyclo[3.2.0]heptan-6-amine?
The IUPAC name of (1S,5R,6R)-7,7-dimethyl-N-[[(2S,3R)-2-phenyloxolan-3-yl]methyl]-2-oxabicyclo[3.2.0]heptan-6-amine (CID 129328478) is (1S,5R,6R)-7,7-dimethyl-N-[[(2S,3R)-2-phenyloxolan-3-yl]methyl]-2-oxabicyclo[3.2.0]heptan-6-amine.
What is the SMILES notation for (1S,5R,6R)-7,7-dimethyl-N-[[(2S,3R)-2-phenyloxolan-3-yl]methyl]-2-oxabicyclo[3.2.0]heptan-6-amine?
The canonical SMILES for (1S,5R,6R)-7,7-dimethyl-N-[[(2S,3R)-2-phenyloxolan-3-yl]methyl]-2-oxabicyclo[3.2.0]heptan-6-amine is CC1(C)[C@H](NC[C@H]2CCO[C@@H]2c2ccccc2)[C@H]2CCO[C@@H]21.
What is the InChIKey of (1S,5R,6R)-7,7-dimethyl-N-[[(2S,3R)-2-phenyloxolan-3-yl]methyl]-2-oxabicyclo[3.2.0]heptan-6-amine?
The InChIKey is BKLJEQANZSDSND-ZKXLYKBJSA-N. The full InChI is InChI=1S/C19H27NO2/c1-19(2)17(15-9-11-22-18(15)19)20-12-14-8-10-21-16(14)13-6-4-3-5-7-13/h3-7,14-18,20H,8-12H2,1-2H3/t14-,15-,16-,17-,18+/m1/s1.
What are the key properties of (1S,5R,6R)-7,7-dimethyl-N-[[(2S,3R)-2-phenyloxolan-3-yl]methyl]-2-oxabicyclo[3.2.0]heptan-6-amine?
(1S,5R,6R)-7,7-dimethyl-N-[[(2S,3R)-2-phenyloxolan-3-yl]methyl]-2-oxabicyclo[3.2.0]heptan-6-amine has a molecular weight of 301.43 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6R)-7,7-dimethyl-N-[[(2S,3R)-2-phenyloxolan-3-yl]methyl]-2-oxabicyclo[3.2.0]heptan-6-amine is sourced from PubChem (CID 129328478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).