[(3S,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]-pyrimidin-2-ylmethanone

C21H25N3O2 — CID 97422838

IUPAC[(3S,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]-pyrimidin-2-ylmethanone
SMILESO=C(c1ncccn1)N1CC[C@H](OCC2CC2)[C@@H](Cc2ccccc2)C1
InChIInChI=1S/C21H25N3O2/c25-21(20-22-10-4-11-23-20)24-12-9-19(26-15-17-7-8-17)18(14-24)13-16-5-2-1-3-6-16/h1-6,10-11,17-19H,7-9,12-15H2/t18-,19-/m0/s1
InChIKeyWVEUJCUFMMIRPL-OALUTQOASA-N
MW351.45 g/mol
LogP2.98
Rot. Bonds6

About [(3S,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]-pyrimidin-2-ylmethanone

[(3S,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]-pyrimidin-2-ylmethanone (PubChem CID 97422838) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is [(3S,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]-pyrimidin-2-ylmethanone.

Molecular Properties

Compound Name[(3S,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]-pyrimidin-2-ylmethanone
PubChem CID97422838
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name[(3S,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]-pyrimidin-2-ylmethanone
SMILESO=C(c1ncccn1)N1CC[C@H](OCC2CC2)[C@@H](Cc2ccccc2)C1
InChIInChI=1S/C21H25N3O2/c25-21(20-22-10-4-11-23-20)24-12-9-19(26-15-17-7-8-17)18(14-24)13-16-5-2-1-3-6-16/h1-6,10-11,17-19H,7-9,12-15H2/t18-,19-/m0/s1
InChIKeyWVEUJCUFMMIRPL-OALUTQOASA-N
XLogP2.98
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]-pyridin-2-ylmethanone
CID 124801072
[(3S,4R)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]-pyrazin-2-ylmethanone
CID 97422517
[(3S,4R)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]-pyrimidin-4-ylmethanone
CID 97422522
[(3R,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]-pyridin-3-ylmethanone
CID 124793902
1-[(3S,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]-2-(dimethylamino)ethanone
CID 97477683
[(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
(3S,4S)-4-(cyclopropylmethoxy)-3-[(4-methoxyphenyl)methyl]-N,N-dimethylpiperidine-1-carboxamide
CID 97422846
(3R,4S)-4-(cyclopropylmethoxy)-3-[(4-methoxyphenyl)methyl]-N,N-dimethylpiperidine-1-carboxamide
CID 125219086
1-[(3S,4S)-3-benzyl-4-(pyridin-2-ylmethoxy)piperidin-1-yl]-2-methoxyethanone
CID 97476137
(2S,3R)-2-benzyl-3-(cyclopropylmethoxy)-N,N-dimethylpyrrolidine-1-carboxamide
CID 97384217
[(3R,4R)-3-benzyl-4-methoxypiperidin-1-yl]-(furan-2-yl)methanone
CID 124790949

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]-pyrimidin-2-ylmethanone?
The IUPAC name of [(3S,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]-pyrimidin-2-ylmethanone (CID 97422838) is [(3S,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]-pyrimidin-2-ylmethanone.
What is the SMILES notation for [(3S,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]-pyrimidin-2-ylmethanone?
The canonical SMILES for [(3S,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]-pyrimidin-2-ylmethanone is O=C(c1ncccn1)N1CC[C@H](OCC2CC2)[C@@H](Cc2ccccc2)C1.
What is the InChIKey of [(3S,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]-pyrimidin-2-ylmethanone?
The InChIKey is WVEUJCUFMMIRPL-OALUTQOASA-N. The full InChI is InChI=1S/C21H25N3O2/c25-21(20-22-10-4-11-23-20)24-12-9-19(26-15-17-7-8-17)18(14-24)13-16-5-2-1-3-6-16/h1-6,10-11,17-19H,7-9,12-15H2/t18-,19-/m0/s1.
What are the key properties of [(3S,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]-pyrimidin-2-ylmethanone?
[(3S,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]-pyrimidin-2-ylmethanone has a molecular weight of 351.45 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]-pyrimidin-2-ylmethanone is sourced from PubChem (CID 97422838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).