[(3R,4R)-4-[(dimethylamino)methyl]-1-[1-(4-methylphenyl)piperidin-4-yl]pyrrolidin-3-yl]methanol

C20H33N3O — CID 70788709

IUPAC[(3R,4R)-4-[(dimethylamino)methyl]-1-[1-(4-methylphenyl)piperidin-4-yl]pyrrolidin-3-yl]methanol
SMILESCc1ccc(N2CCC(N3C[C@@H](CN(C)C)[C@@H](CO)C3)CC2)cc1
InChIInChI=1S/C20H33N3O/c1-16-4-6-19(7-5-16)22-10-8-20(9-11-22)23-13-17(12-21(2)3)18(14-23)15-24/h4-7,17-18,20,24H,8-15H2,1-3H3/t17-,18-/m1/s1
InChIKeyAHWZUVVCYYGSHR-QZTJIDSGSA-N
MW331.50 g/mol
LogP2.07
Rot. Bonds5

About [(3R,4R)-4-[(dimethylamino)methyl]-1-[1-(4-methylphenyl)piperidin-4-yl]pyrrolidin-3-yl]methanol

[(3R,4R)-4-[(dimethylamino)methyl]-1-[1-(4-methylphenyl)piperidin-4-yl]pyrrolidin-3-yl]methanol (PubChem CID 70788709) has the molecular formula C20H33N3O and a molecular weight of 331.50 g/mol. Its IUPAC name is [(3R,4R)-4-[(dimethylamino)methyl]-1-[1-(4-methylphenyl)piperidin-4-yl]pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[(3R,4R)-4-[(dimethylamino)methyl]-1-[1-(4-methylphenyl)piperidin-4-yl]pyrrolidin-3-yl]methanol
PubChem CID70788709
Molecular FormulaC20H33N3O
Molecular Weight331.50 g/mol
Exact Mass331.26
IUPAC Name[(3R,4R)-4-[(dimethylamino)methyl]-1-[1-(4-methylphenyl)piperidin-4-yl]pyrrolidin-3-yl]methanol
SMILESCc1ccc(N2CCC(N3C[C@@H](CN(C)C)[C@@H](CO)C3)CC2)cc1
InChIInChI=1S/C20H33N3O/c1-16-4-6-19(7-5-16)22-10-8-20(9-11-22)23-13-17(12-21(2)3)18(14-23)15-24/h4-7,17-18,20,24H,8-15H2,1-3H3/t17-,18-/m1/s1
InChIKeyAHWZUVVCYYGSHR-QZTJIDSGSA-N
XLogP2.07
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.50
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-[(dimethylamino)methyl]-1-[1-(4-methylphenyl)piperidin-4-yl]pyrrolidin-3-yl]methanol?
The IUPAC name of [(3R,4R)-4-[(dimethylamino)methyl]-1-[1-(4-methylphenyl)piperidin-4-yl]pyrrolidin-3-yl]methanol (CID 70788709) is [(3R,4R)-4-[(dimethylamino)methyl]-1-[1-(4-methylphenyl)piperidin-4-yl]pyrrolidin-3-yl]methanol.
What is the SMILES notation for [(3R,4R)-4-[(dimethylamino)methyl]-1-[1-(4-methylphenyl)piperidin-4-yl]pyrrolidin-3-yl]methanol?
The canonical SMILES for [(3R,4R)-4-[(dimethylamino)methyl]-1-[1-(4-methylphenyl)piperidin-4-yl]pyrrolidin-3-yl]methanol is Cc1ccc(N2CCC(N3C[C@@H](CN(C)C)[C@@H](CO)C3)CC2)cc1.
What is the InChIKey of [(3R,4R)-4-[(dimethylamino)methyl]-1-[1-(4-methylphenyl)piperidin-4-yl]pyrrolidin-3-yl]methanol?
The InChIKey is AHWZUVVCYYGSHR-QZTJIDSGSA-N. The full InChI is InChI=1S/C20H33N3O/c1-16-4-6-19(7-5-16)22-10-8-20(9-11-22)23-13-17(12-21(2)3)18(14-23)15-24/h4-7,17-18,20,24H,8-15H2,1-3H3/t17-,18-/m1/s1.
What are the key properties of [(3R,4R)-4-[(dimethylamino)methyl]-1-[1-(4-methylphenyl)piperidin-4-yl]pyrrolidin-3-yl]methanol?
[(3R,4R)-4-[(dimethylamino)methyl]-1-[1-(4-methylphenyl)piperidin-4-yl]pyrrolidin-3-yl]methanol has a molecular weight of 331.50 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-[(dimethylamino)methyl]-1-[1-(4-methylphenyl)piperidin-4-yl]pyrrolidin-3-yl]methanol is sourced from PubChem (CID 70788709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).