1-[[(3R,4R)-4-(hydroxymethyl)-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-yl]methyl]piperidin-4-ol

C18H31N3O3 — CID 72864372

IUPAC1-[[(3R,4R)-4-(hydroxymethyl)-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-yl]methyl]piperidin-4-ol
SMILESCC(C)c1cc(CN2C[C@@H](CN3CCC(O)CC3)[C@@H](CO)C2)on1
InChIInChI=1S/C18H31N3O3/c1-13(2)18-7-17(24-19-18)11-21-9-14(15(10-21)12-22)8-20-5-3-16(23)4-6-20/h7,13-16,22-23H,3-6,8-12H2,1-2H3/t14-,15-/m1/s1
InChIKeyAEYHOFXROFCNME-HUUCEWRRSA-N
MW337.46 g/mol
LogP1.29
Rot. Bonds6

About 1-[[(3R,4R)-4-(hydroxymethyl)-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-yl]methyl]piperidin-4-ol

1-[[(3R,4R)-4-(hydroxymethyl)-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-yl]methyl]piperidin-4-ol (PubChem CID 72864372) has the molecular formula C18H31N3O3 and a molecular weight of 337.46 g/mol. Its IUPAC name is 1-[[(3R,4R)-4-(hydroxymethyl)-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-yl]methyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[[(3R,4R)-4-(hydroxymethyl)-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-yl]methyl]piperidin-4-ol
PubChem CID72864372
Molecular FormulaC18H31N3O3
Molecular Weight337.46 g/mol
Exact Mass337.24
IUPAC Name1-[[(3R,4R)-4-(hydroxymethyl)-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-yl]methyl]piperidin-4-ol
SMILESCC(C)c1cc(CN2C[C@@H](CN3CCC(O)CC3)[C@@H](CO)C2)on1
InChIInChI=1S/C18H31N3O3/c1-13(2)18-7-17(24-19-18)11-21-9-14(15(10-21)12-22)8-20-5-3-16(23)4-6-20/h7,13-16,22-23H,3-6,8-12H2,1-2H3/t14-,15-/m1/s1
InChIKeyAEYHOFXROFCNME-HUUCEWRRSA-N
XLogP1.29
TPSA72.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[(3R,4R)-4-(hydroxymethyl)-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-yl]methyl]piperidin-4-ol?
The IUPAC name of 1-[[(3R,4R)-4-(hydroxymethyl)-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-yl]methyl]piperidin-4-ol (CID 72864372) is 1-[[(3R,4R)-4-(hydroxymethyl)-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-yl]methyl]piperidin-4-ol.
What is the SMILES notation for 1-[[(3R,4R)-4-(hydroxymethyl)-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-yl]methyl]piperidin-4-ol?
The canonical SMILES for 1-[[(3R,4R)-4-(hydroxymethyl)-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-yl]methyl]piperidin-4-ol is CC(C)c1cc(CN2C[C@@H](CN3CCC(O)CC3)[C@@H](CO)C2)on1.
What is the InChIKey of 1-[[(3R,4R)-4-(hydroxymethyl)-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-yl]methyl]piperidin-4-ol?
The InChIKey is AEYHOFXROFCNME-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H31N3O3/c1-13(2)18-7-17(24-19-18)11-21-9-14(15(10-21)12-22)8-20-5-3-16(23)4-6-20/h7,13-16,22-23H,3-6,8-12H2,1-2H3/t14-,15-/m1/s1.
What are the key properties of 1-[[(3R,4R)-4-(hydroxymethyl)-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-yl]methyl]piperidin-4-ol?
1-[[(3R,4R)-4-(hydroxymethyl)-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-yl]methyl]piperidin-4-ol has a molecular weight of 337.46 g/mol, XLogP of 1.29, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3R,4R)-4-(hydroxymethyl)-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-yl]methyl]piperidin-4-ol is sourced from PubChem (CID 72864372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).