[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-[1-(pyrazol-1-ylmethyl)cyclopropyl]methanone

C19H29N3O3 — CID 72927645

IUPAC[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-[1-(pyrazol-1-ylmethyl)cyclopropyl]methanone
SMILESC[C@@H]1CN(C(=O)C2(Cn3cccn3)CC2)CC[C@@]1(O)C1CCOCC1
InChIInChI=1S/C19H29N3O3/c1-15-13-21(10-7-19(15,24)16-3-11-25-12-4-16)17(23)18(5-6-18)14-22-9-2-8-20-22/h2,8-9,15-16,24H,3-7,10-14H2,1H3/t15-,19+/m1/s1
InChIKeyMDBIUKYTUCAECS-BEFAXECRSA-N
MW347.46 g/mol
LogP1.69
Rot. Bonds4

About [(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-[1-(pyrazol-1-ylmethyl)cyclopropyl]methanone

[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-[1-(pyrazol-1-ylmethyl)cyclopropyl]methanone (PubChem CID 72927645) has the molecular formula C19H29N3O3 and a molecular weight of 347.46 g/mol. Its IUPAC name is [(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-[1-(pyrazol-1-ylmethyl)cyclopropyl]methanone.

Molecular Properties

Compound Name[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-[1-(pyrazol-1-ylmethyl)cyclopropyl]methanone
PubChem CID72927645
Molecular FormulaC19H29N3O3
Molecular Weight347.46 g/mol
Exact Mass347.22
IUPAC Name[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-[1-(pyrazol-1-ylmethyl)cyclopropyl]methanone
SMILESC[C@@H]1CN(C(=O)C2(Cn3cccn3)CC2)CC[C@@]1(O)C1CCOCC1
InChIInChI=1S/C19H29N3O3/c1-15-13-21(10-7-19(15,24)16-3-11-25-12-4-16)17(23)18(5-6-18)14-22-9-2-8-20-22/h2,8-9,15-16,24H,3-7,10-14H2,1H3/t15-,19+/m1/s1
InChIKeyMDBIUKYTUCAECS-BEFAXECRSA-N
XLogP1.69
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-[1-(pyrazol-1-ylmethyl)cyclopropyl]methanone?
The IUPAC name of [(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-[1-(pyrazol-1-ylmethyl)cyclopropyl]methanone (CID 72927645) is [(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-[1-(pyrazol-1-ylmethyl)cyclopropyl]methanone.
What is the SMILES notation for [(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-[1-(pyrazol-1-ylmethyl)cyclopropyl]methanone?
The canonical SMILES for [(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-[1-(pyrazol-1-ylmethyl)cyclopropyl]methanone is C[C@@H]1CN(C(=O)C2(Cn3cccn3)CC2)CC[C@@]1(O)C1CCOCC1.
What is the InChIKey of [(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-[1-(pyrazol-1-ylmethyl)cyclopropyl]methanone?
The InChIKey is MDBIUKYTUCAECS-BEFAXECRSA-N. The full InChI is InChI=1S/C19H29N3O3/c1-15-13-21(10-7-19(15,24)16-3-11-25-12-4-16)17(23)18(5-6-18)14-22-9-2-8-20-22/h2,8-9,15-16,24H,3-7,10-14H2,1H3/t15-,19+/m1/s1.
What are the key properties of [(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-[1-(pyrazol-1-ylmethyl)cyclopropyl]methanone?
[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-[1-(pyrazol-1-ylmethyl)cyclopropyl]methanone has a molecular weight of 347.46 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-[1-(pyrazol-1-ylmethyl)cyclopropyl]methanone is sourced from PubChem (CID 72927645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).