(1-benzyl-4-hydroxypyrrolidin-3-yl) acetate

C13H17NO3 — CID 139629969

IUPAC(1-benzyl-4-hydroxypyrrolidin-3-yl) acetate
SMILESCC(=O)OC1CN(Cc2ccccc2)CC1O
InChIInChI=1S/C13H17NO3/c1-10(15)17-13-9-14(8-12(13)16)7-11-5-3-2-4-6-11/h2-6,12-13,16H,7-9H2,1H3
InChIKeyJQQDWAZJHFCRCB-UHFFFAOYSA-N
MW235.28 g/mol
LogP0.79
Rot. Bonds3

About (1-benzyl-4-hydroxypyrrolidin-3-yl) acetate

(1-benzyl-4-hydroxypyrrolidin-3-yl) acetate (PubChem CID 139629969) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is (1-benzyl-4-hydroxypyrrolidin-3-yl) acetate.

Molecular Properties

Compound Name(1-benzyl-4-hydroxypyrrolidin-3-yl) acetate
PubChem CID139629969
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name(1-benzyl-4-hydroxypyrrolidin-3-yl) acetate
SMILESCC(=O)OC1CN(Cc2ccccc2)CC1O
InChIInChI=1S/C13H17NO3/c1-10(15)17-13-9-14(8-12(13)16)7-11-5-3-2-4-6-11/h2-6,12-13,16H,7-9H2,1H3
InChIKeyJQQDWAZJHFCRCB-UHFFFAOYSA-N
XLogP0.79
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4R)-1-benzyl-4-(4-methoxyphenoxy)pyrrolidin-3-ol
CID 13320244
(2-acetyloxy-1-benzylpyrrolidin-3-yl) acetate
CID 69107040
[(2S,3S)-2-acetyloxy-1-benzyl-5-oxopyrrolidin-3-yl] acetate
CID 10637302
1-benzylazepane-3,4,5,6-tetrol
CID 18417354
(3S,4R,5R,6S)-1-benzylazepane-3,4,5,6-tetrol
CID 10824756
[(2S)-4-benzyl-1-methylpiperazin-2-yl] acetate
CID 66769581
1-benzyl-4-ethylpyrrolidin-3-ol
CID 18939335
(3S,4R)-1-benzyl-4-ethylpyrrolidin-3-ol
CID 57045077
1-[4-[(3R,4S)-1-benzyl-4-hydroxypyrrolidin-3-yl]phenyl]ethanone
CID 134951863
[(3R,4R)-1-benzyl-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pyrrolidin-3-yl] acetate
CID 24783884
(3R,4R)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-ol
CID 11579361
N-(1-benzylazetidin-3-yl)-N-methylacetamide
CID 141369183

Frequently Asked Questions

What is the IUPAC name of (1-benzyl-4-hydroxypyrrolidin-3-yl) acetate?
The IUPAC name of (1-benzyl-4-hydroxypyrrolidin-3-yl) acetate (CID 139629969) is (1-benzyl-4-hydroxypyrrolidin-3-yl) acetate.
What is the SMILES notation for (1-benzyl-4-hydroxypyrrolidin-3-yl) acetate?
The canonical SMILES for (1-benzyl-4-hydroxypyrrolidin-3-yl) acetate is CC(=O)OC1CN(Cc2ccccc2)CC1O.
What is the InChIKey of (1-benzyl-4-hydroxypyrrolidin-3-yl) acetate?
The InChIKey is JQQDWAZJHFCRCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-10(15)17-13-9-14(8-12(13)16)7-11-5-3-2-4-6-11/h2-6,12-13,16H,7-9H2,1H3.
What are the key properties of (1-benzyl-4-hydroxypyrrolidin-3-yl) acetate?
(1-benzyl-4-hydroxypyrrolidin-3-yl) acetate has a molecular weight of 235.28 g/mol, XLogP of 0.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzyl-4-hydroxypyrrolidin-3-yl) acetate is sourced from PubChem (CID 139629969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).