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

C21H26N2O3 — CID 97422533

IUPAC[(3S,4R)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
SMILESCc1cc(C(=O)N2CC[C@@H](OCC3CC3)[C@@H](Cc3ccccc3)C2)on1
InChIInChI=1S/C21H26N2O3/c1-15-11-20(26-22-15)21(24)23-10-9-19(25-14-17-7-8-17)18(13-23)12-16-5-3-2-4-6-16/h2-6,11,17-19H,7-10,12-14H2,1H3/t18-,19+/m0/s1
InChIKeyBVZCDAQADMJQMW-RBUKOAKNSA-N
MW354.45 g/mol
LogP3.48
Rot. Bonds6

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

[(3S,4R)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone (PubChem CID 97422533) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is [(3S,4R)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone.

Molecular Properties

Compound Name[(3S,4R)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
PubChem CID97422533
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name[(3S,4R)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
SMILESCc1cc(C(=O)N2CC[C@@H](OCC3CC3)[C@@H](Cc3ccccc3)C2)on1
InChIInChI=1S/C21H26N2O3/c1-15-11-20(26-22-15)21(24)23-10-9-19(25-14-17-7-8-17)18(13-23)12-16-5-3-2-4-6-16/h2-6,11,17-19H,7-10,12-14H2,1H3/t18-,19+/m0/s1
InChIKeyBVZCDAQADMJQMW-RBUKOAKNSA-N
XLogP3.48
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3S,4R)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone with MolForge

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Related Compounds

[(3S,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 97422827
[(3R,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]-pyridin-2-ylmethanone
CID 124801072
[(3S,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]-pyrimidin-2-ylmethanone
CID 97422838
[(3S,4S)-4-methoxy-3-[(3-methylphenyl)methyl]piperidin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
CID 97422768
[(3S,4R)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]-pyrimidin-4-ylmethanone
CID 97422522
1-[(3S,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]-2-(dimethylamino)ethanone
CID 97477683
[(3R,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]-pyridin-3-ylmethanone
CID 124793902
[(3S,4R)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]-pyrazin-2-ylmethanone
CID 97422517
3-[[(3S,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]methyl]-5-methyl-1,2-oxazole
CID 97475241
3-[[(3S,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]methyl]-5-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid
CID 155830154
[(3R,4R)-3-benzyl-4-methoxypiperidin-1-yl]-(furan-2-yl)methanone
CID 124790949
(3S)-4-benzyl-3-ethyl-1-(3-methyl-1,2-oxazole-5-carbonyl)-1,4-diazepan-5-one
CID 95435607

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone?
The IUPAC name of [(3S,4R)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone (CID 97422533) is [(3S,4R)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone.
What is the SMILES notation for [(3S,4R)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone?
The canonical SMILES for [(3S,4R)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone is Cc1cc(C(=O)N2CC[C@@H](OCC3CC3)[C@@H](Cc3ccccc3)C2)on1.
What is the InChIKey of [(3S,4R)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone?
The InChIKey is BVZCDAQADMJQMW-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-15-11-20(26-22-15)21(24)23-10-9-19(25-14-17-7-8-17)18(13-23)12-16-5-3-2-4-6-16/h2-6,11,17-19H,7-10,12-14H2,1H3/t18-,19+/m0/s1.
What are the key properties of [(3S,4R)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone?
[(3S,4R)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone has a molecular weight of 354.45 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone is sourced from PubChem (CID 97422533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).