3-[[(3S,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]methyl]-5-methyl-1,2-oxazole

C21H28N2O2 — CID 97475241

IUPAC3-[[(3S,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]methyl]-5-methyl-1,2-oxazole
SMILESCc1cc(CN2CC[C@H](OCC3CC3)[C@@H](Cc3ccccc3)C2)no1
InChIInChI=1S/C21H28N2O2/c1-16-11-20(22-25-16)14-23-10-9-21(24-15-18-7-8-18)19(13-23)12-17-5-3-2-4-6-17/h2-6,11,18-19,21H,7-10,12-15H2,1H3/t19-,21-/m0/s1
InChIKeyAUDORJIJZTXRJL-FPOVZHCZSA-N
MW340.47 g/mol
LogP3.84
Rot. Bonds7

About 3-[[(3S,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]methyl]-5-methyl-1,2-oxazole

3-[[(3S,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]methyl]-5-methyl-1,2-oxazole (PubChem CID 97475241) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is 3-[[(3S,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]methyl]-5-methyl-1,2-oxazole.

Molecular Properties

Compound Name3-[[(3S,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]methyl]-5-methyl-1,2-oxazole
PubChem CID97475241
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC Name3-[[(3S,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]methyl]-5-methyl-1,2-oxazole
SMILESCc1cc(CN2CC[C@H](OCC3CC3)[C@@H](Cc3ccccc3)C2)no1
InChIInChI=1S/C21H28N2O2/c1-16-11-20(22-25-16)14-23-10-9-21(24-15-18-7-8-18)19(13-23)12-17-5-3-2-4-6-17/h2-6,11,18-19,21H,7-10,12-15H2,1H3/t19-,21-/m0/s1
InChIKeyAUDORJIJZTXRJL-FPOVZHCZSA-N
XLogP3.84
TPSA38.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[(3S,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]methyl]-5-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid
CID 155830154
3-[[(3R,4S)-3-benzyl-4-methoxypiperidin-1-yl]methyl]-5-methyl-1,2-oxazole
CID 124797918
[(3S,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 97422827
[(3S,4R)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
CID 97422533
3-[[(3S,4R)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]methyl]-5-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid
CID 155835426
N-methyl-N-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolidin-3-yl]-1-phenylmethanesulfonamide
CID 154882868
4-[[(3R,4R)-3-benzyl-4-methoxypiperidin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole
CID 124793779
1-[(3S,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]-2-(dimethylamino)ethanone
CID 97477683
1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolidin-3-ol
CID 62917538
(2S,3R)-2-benzyl-3-(cyclopropylmethoxy)-N,N-dimethylpyrrolidine-1-carboxamide
CID 97384217
(3S,3aS,6aS)-3-(cyclopropylmethoxy)-1-methyl-5-[(5-methyl-1,2-oxazol-3-yl)methyl]-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one
CID 146119848
5-methyl-3-[(4-methyl-3-phenylpiperazin-1-yl)methyl]-1,2-oxazole
CID 110098343

Frequently Asked Questions

What is the IUPAC name of 3-[[(3S,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]methyl]-5-methyl-1,2-oxazole?
The IUPAC name of 3-[[(3S,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]methyl]-5-methyl-1,2-oxazole (CID 97475241) is 3-[[(3S,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]methyl]-5-methyl-1,2-oxazole.
What is the SMILES notation for 3-[[(3S,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]methyl]-5-methyl-1,2-oxazole?
The canonical SMILES for 3-[[(3S,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]methyl]-5-methyl-1,2-oxazole is Cc1cc(CN2CC[C@H](OCC3CC3)[C@@H](Cc3ccccc3)C2)no1.
What is the InChIKey of 3-[[(3S,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]methyl]-5-methyl-1,2-oxazole?
The InChIKey is AUDORJIJZTXRJL-FPOVZHCZSA-N. The full InChI is InChI=1S/C21H28N2O2/c1-16-11-20(22-25-16)14-23-10-9-21(24-15-18-7-8-18)19(13-23)12-17-5-3-2-4-6-17/h2-6,11,18-19,21H,7-10,12-15H2,1H3/t19-,21-/m0/s1.
What are the key properties of 3-[[(3S,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]methyl]-5-methyl-1,2-oxazole?
3-[[(3S,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]methyl]-5-methyl-1,2-oxazole has a molecular weight of 340.47 g/mol, XLogP of 3.84, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]methyl]-5-methyl-1,2-oxazole is sourced from PubChem (CID 97475241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).