1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-2-methoxyethanone

C14H26N2O3 — CID 72896707

IUPAC1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1C[C@@H](CN2CCCCC2)[C@@H](CO)C1
InChIInChI=1S/C14H26N2O3/c1-19-11-14(18)16-8-12(13(9-16)10-17)7-15-5-3-2-4-6-15/h12-13,17H,2-11H2,1H3/t12-,13-/m1/s1
InChIKeyMTWRGAGDBMYMIB-CHWSQXEVSA-N
MW270.37 g/mol
LogP0.19
Rot. Bonds5

About 1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-2-methoxyethanone

1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-2-methoxyethanone (PubChem CID 72896707) has the molecular formula C14H26N2O3 and a molecular weight of 270.37 g/mol. Its IUPAC name is 1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-2-methoxyethanone
PubChem CID72896707
Molecular FormulaC14H26N2O3
Molecular Weight270.37 g/mol
Exact Mass270.19
IUPAC Name1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1C[C@@H](CN2CCCCC2)[C@@H](CO)C1
InChIInChI=1S/C14H26N2O3/c1-19-11-14(18)16-8-12(13(9-16)10-17)7-15-5-3-2-4-6-15/h12-13,17H,2-11H2,1H3/t12-,13-/m1/s1
InChIKeyMTWRGAGDBMYMIB-CHWSQXEVSA-N
XLogP0.19
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chlorophenoxy)-1-[(3S,4S)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 133123706
2-(4-ethoxyphenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 70752824
1-[(3S,4S)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one
CID 133127662
1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-chlorophenyl)ethanone
CID 70738669
(2,6-difluoro-4-methoxyphenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 70768951
1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone
CID 72929801
2-[(3R,4S)-1-(2-methoxyacetyl)-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid
CID 28959701
1-[(3S,4S)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(4-chlorophenyl)propan-1-one
CID 133122502
2-(4-fluoro-3-methylphenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 72877636
1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
CID 70748884
1-[(3S,4S)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 133114869
[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 70765948

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-2-methoxyethanone?
The IUPAC name of 1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-2-methoxyethanone (CID 72896707) is 1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-2-methoxyethanone?
The canonical SMILES for 1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-2-methoxyethanone is COCC(=O)N1C[C@@H](CN2CCCCC2)[C@@H](CO)C1.
What is the InChIKey of 1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-2-methoxyethanone?
The InChIKey is MTWRGAGDBMYMIB-CHWSQXEVSA-N. The full InChI is InChI=1S/C14H26N2O3/c1-19-11-14(18)16-8-12(13(9-16)10-17)7-15-5-3-2-4-6-15/h12-13,17H,2-11H2,1H3/t12-,13-/m1/s1.
What are the key properties of 1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-2-methoxyethanone?
1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-2-methoxyethanone has a molecular weight of 270.37 g/mol, XLogP of 0.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-2-methoxyethanone is sourced from PubChem (CID 72896707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).