1-[4-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]ethanone

C19H26N2O3 — CID 70760836

IUPAC1-[4-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]ethanone
SMILESCC(=O)c1ccc(C(=O)N2C[C@@H](CN3CCCC3)[C@@H](CO)C2)cc1
InChIInChI=1S/C19H26N2O3/c1-14(23)15-4-6-16(7-5-15)19(24)21-11-17(18(12-21)13-22)10-20-8-2-3-9-20/h4-7,17-18,22H,2-3,8-13H2,1H3/t17-,18-/m1/s1
InChIKeyBFMXYHDQKXOBJG-QZTJIDSGSA-N
MW330.43 g/mol
LogP1.67
Rot. Bonds5

About 1-[4-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]ethanone

1-[4-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]ethanone (PubChem CID 70760836) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is 1-[4-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]ethanone
PubChem CID70760836
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Name1-[4-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]ethanone
SMILESCC(=O)c1ccc(C(=O)N2C[C@@H](CN3CCCC3)[C@@H](CO)C2)cc1
InChIInChI=1S/C19H26N2O3/c1-14(23)15-4-6-16(7-5-15)19(24)21-11-17(18(12-21)13-22)10-20-8-2-3-9-20/h4-7,17-18,22H,2-3,8-13H2,1H3/t17-,18-/m1/s1
InChIKeyBFMXYHDQKXOBJG-QZTJIDSGSA-N
XLogP1.67
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[4-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]ethanone with MolForge

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Related Compounds

1-[(4-Hexanoylphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 46872388
1-[(4-Heptanoylphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 59451808
N-(p-octylbenzoyl)-piperidin-4-ol
CID 72735810
(4-Dodecylphenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 72735811
Pyrrolidinyl 4-(pyrrolidinylcarbonyl)phenyl ketone
CID 591168
N-[(1,3-dimethyl-3-pyrrolidinyl)methyl]-4-(3-hydroxy-3-methylbutyl)-N-methylbenzamide
CID 56903953
[(3R*,4R*)-1-(4-fluoro-2-methylbenzoyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
CID 70704866
{(3R*,4R*)-4-(piperidin-1-ylmethyl)-1-[4-(trifluoromethyl)benzoyl]pyrrolidin-3-yl}methanol
CID 70714436
[(3R*,4R*)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(4-methylbenzoyl)pyrrolidin-3-yl]methanol
CID 70722326
2-{[(3R*,4R*)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]carbonyl}benzonitrile
CID 70723821
[(3R*,4R*)-1-(3-fluorobenzoyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
CID 70724787
1-(3-{[(3R*,4R*)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]carbonyl}phenyl)ethanone
CID 70734187

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]ethanone?
The IUPAC name of 1-[4-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]ethanone (CID 70760836) is 1-[4-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]ethanone?
The canonical SMILES for 1-[4-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]ethanone is CC(=O)c1ccc(C(=O)N2C[C@@H](CN3CCCC3)[C@@H](CO)C2)cc1.
What is the InChIKey of 1-[4-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]ethanone?
The InChIKey is BFMXYHDQKXOBJG-QZTJIDSGSA-N. The full InChI is InChI=1S/C19H26N2O3/c1-14(23)15-4-6-16(7-5-15)19(24)21-11-17(18(12-21)13-22)10-20-8-2-3-9-20/h4-7,17-18,22H,2-3,8-13H2,1H3/t17-,18-/m1/s1.
What are the key properties of 1-[4-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]ethanone?
1-[4-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]ethanone has a molecular weight of 330.43 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]ethanone is sourced from PubChem (CID 70760836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).