(3S)-3-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]amino]-1-(2-methoxyphenyl)piperidin-2-one

C20H28N2O3 — CID 129446347

IUPAC(3S)-3-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]amino]-1-(2-methoxyphenyl)piperidin-2-one
SMILESCOc1ccccc1N1CCC[C@H](N[C@@H]2[C@H]3CCO[C@H]3C2(C)C)C1=O
InChIInChI=1S/C20H28N2O3/c1-20(2)17(13-10-12-25-18(13)20)21-14-7-6-11-22(19(14)23)15-8-4-5-9-16(15)24-3/h4-5,8-9,13-14,17-18,21H,6-7,10-12H2,1-3H3/t13-,14+,17-,18-/m1/s1
InChIKeySZJBLFAIOLAPSK-LTCOOKNTSA-N
MW344.45 g/mol
LogP2.59
Rot. Bonds4

About (3S)-3-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]amino]-1-(2-methoxyphenyl)piperidin-2-one

(3S)-3-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]amino]-1-(2-methoxyphenyl)piperidin-2-one (PubChem CID 129446347) has the molecular formula C20H28N2O3 and a molecular weight of 344.45 g/mol. Its IUPAC name is (3S)-3-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]amino]-1-(2-methoxyphenyl)piperidin-2-one.

Molecular Properties

Compound Name(3S)-3-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]amino]-1-(2-methoxyphenyl)piperidin-2-one
PubChem CID129446347
Molecular FormulaC20H28N2O3
Molecular Weight344.45 g/mol
Exact Mass344.21
IUPAC Name(3S)-3-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]amino]-1-(2-methoxyphenyl)piperidin-2-one
SMILESCOc1ccccc1N1CCC[C@H](N[C@@H]2[C@H]3CCO[C@H]3C2(C)C)C1=O
InChIInChI=1S/C20H28N2O3/c1-20(2)17(13-10-12-25-18(13)20)21-14-7-6-11-22(19(14)23)15-8-4-5-9-16(15)24-3/h4-5,8-9,13-14,17-18,21H,6-7,10-12H2,1-3H3/t13-,14+,17-,18-/m1/s1
InChIKeySZJBLFAIOLAPSK-LTCOOKNTSA-N
XLogP2.59
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]amino]-1-(2-methoxyphenyl)piperidin-2-one?
The IUPAC name of (3S)-3-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]amino]-1-(2-methoxyphenyl)piperidin-2-one (CID 129446347) is (3S)-3-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]amino]-1-(2-methoxyphenyl)piperidin-2-one.
What is the SMILES notation for (3S)-3-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]amino]-1-(2-methoxyphenyl)piperidin-2-one?
The canonical SMILES for (3S)-3-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]amino]-1-(2-methoxyphenyl)piperidin-2-one is COc1ccccc1N1CCC[C@H](N[C@@H]2[C@H]3CCO[C@H]3C2(C)C)C1=O.
What is the InChIKey of (3S)-3-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]amino]-1-(2-methoxyphenyl)piperidin-2-one?
The InChIKey is SZJBLFAIOLAPSK-LTCOOKNTSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-20(2)17(13-10-12-25-18(13)20)21-14-7-6-11-22(19(14)23)15-8-4-5-9-16(15)24-3/h4-5,8-9,13-14,17-18,21H,6-7,10-12H2,1-3H3/t13-,14+,17-,18-/m1/s1.
What are the key properties of (3S)-3-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]amino]-1-(2-methoxyphenyl)piperidin-2-one?
(3S)-3-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]amino]-1-(2-methoxyphenyl)piperidin-2-one has a molecular weight of 344.45 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]amino]-1-(2-methoxyphenyl)piperidin-2-one is sourced from PubChem (CID 129446347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).