[1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]methyl acetate

C13H18N2O2 — CID 139716822

IUPAC[1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]methyl acetate
SMILESCC(=O)OCC1CCCN1Cc1ccncc1
InChIInChI=1S/C13H18N2O2/c1-11(16)17-10-13-3-2-8-15(13)9-12-4-6-14-7-5-12/h4-7,13H,2-3,8-10H2,1H3
InChIKeyDGIYGTWEOAIGGY-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.61
Rot. Bonds4

About [1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]methyl acetate

[1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]methyl acetate (PubChem CID 139716822) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is [1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]methyl acetate.

Molecular Properties

Compound Name[1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]methyl acetate
PubChem CID139716822
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name[1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]methyl acetate
SMILESCC(=O)OCC1CCCN1Cc1ccncc1
InChIInChI=1S/C13H18N2O2/c1-11(16)17-10-13-3-2-8-15(13)9-12-4-6-14-7-5-12/h4-7,13H,2-3,8-10H2,1H3
InChIKeyDGIYGTWEOAIGGY-UHFFFAOYSA-N
XLogP1.61
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]methanol
CID 42127568
tert-butyl N-methyl-N-[[1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]methyl]carbamate
CID 71988615
methyl (2R)-1-(pyridin-4-ylmethyl)piperidine-2-carboxylate
CID 115371320
[1-(pyridin-4-ylmethyl)azepan-2-yl]methanol
CID 116637584
4-[[2-(chloromethyl)piperidin-1-yl]methyl]pyridine
CID 63386661
propan-2-yl 2-[[1-[[4-[[2-[(3-propan-2-yloxycarbonyl-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]methyl]phenyl]methyl]pyrrolidin-2-yl]methoxy]pyridine-3-carboxylate
CID 78023945
1-(pyridin-4-ylmethyl)azepane-2-carboxylic acid
CID 64562578
2-[1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]-1-thiophen-2-ylethanol
CID 111858547
1-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-yl]propan-2-one
CID 79547050
ethyl 1-(pyridin-4-ylmethyl)aziridine-2-carboxylate
CID 117009967
benzyl 2-(acetyloxymethyl)piperidine-1-carboxylate
CID 23212404
2-[1-(2-pyridin-4-ylethyl)pyrrolidin-2-yl]acetic acid
CID 61372298

Frequently Asked Questions

What is the IUPAC name of [1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]methyl acetate?
The IUPAC name of [1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]methyl acetate (CID 139716822) is [1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]methyl acetate.
What is the SMILES notation for [1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]methyl acetate?
The canonical SMILES for [1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]methyl acetate is CC(=O)OCC1CCCN1Cc1ccncc1.
What is the InChIKey of [1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]methyl acetate?
The InChIKey is DGIYGTWEOAIGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-11(16)17-10-13-3-2-8-15(13)9-12-4-6-14-7-5-12/h4-7,13H,2-3,8-10H2,1H3.
What are the key properties of [1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]methyl acetate?
[1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]methyl acetate has a molecular weight of 234.30 g/mol, XLogP of 1.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]methyl acetate is sourced from PubChem (CID 139716822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).