benzyl 2-[3-(dihydroxymethyl)-4-ethyl-2,5-dihydropyrrol-1-yl]acetate

C16H21NO4 — CID 166853142

IUPACbenzyl 2-[3-(dihydroxymethyl)-4-ethyl-2,5-dihydropyrrol-1-yl]acetate
SMILESCCC1=C(C(O)O)CN(CC(=O)OCc2ccccc2)C1
InChIInChI=1S/C16H21NO4/c1-2-13-8-17(9-14(13)16(19)20)10-15(18)21-11-12-6-4-3-5-7-12/h3-7,16,19-20H,2,8-11H2,1H3
InChIKeyFIUSPXXEGHPCKH-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.06
Rot. Bonds6

About benzyl 2-[3-(dihydroxymethyl)-4-ethyl-2,5-dihydropyrrol-1-yl]acetate

benzyl 2-[3-(dihydroxymethyl)-4-ethyl-2,5-dihydropyrrol-1-yl]acetate (PubChem CID 166853142) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is benzyl 2-[3-(dihydroxymethyl)-4-ethyl-2,5-dihydropyrrol-1-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[3-(dihydroxymethyl)-4-ethyl-2,5-dihydropyrrol-1-yl]acetate
PubChem CID166853142
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Namebenzyl 2-[3-(dihydroxymethyl)-4-ethyl-2,5-dihydropyrrol-1-yl]acetate
SMILESCCC1=C(C(O)O)CN(CC(=O)OCc2ccccc2)C1
InChIInChI=1S/C16H21NO4/c1-2-13-8-17(9-14(13)16(19)20)10-15(18)21-11-12-6-4-3-5-7-12/h3-7,16,19-20H,2,8-11H2,1H3
InChIKeyFIUSPXXEGHPCKH-UHFFFAOYSA-N
XLogP1.06
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-ethyl-1-(2-oxo-2-phenylmethoxyethyl)-2,5-dihydropyrrole-3-carboxylic acid
CID 134213167
benzyl 2-(azetidin-1-yl)acetate
CID 140980014
benzyl 2-[4-(2-oxo-2-phenylmethoxyethyl)-1,4-diazepan-1-yl]acetate
CID 101385594
benzyl 2-(3-ethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)acetate
CID 169194253
2-[4-(2-oxo-2-phenylmethoxyethyl)-7,10-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 121480439
benzyl 2-(4-bromo-1,3-dihydroisoindol-2-yl)acetate
CID 155293523
benzyl 2-[3-(hydroxymethyl)azetidin-1-yl]acetate
CID 121105844
benzyl (3S)-3-hydroxypentanoate
CID 131888436
methyl 2-[7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,10-bis(2-oxo-2-phenylmethoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 118103309
benzyl 3-hydroxybutanoate
CID 562226
benzyl 3,4-dimethylhexanoate
CID 123356915
benzyl 2-pyrrolidin-1-ylacetate;ethyl 2-piperidin-1-ylpropanoate
CID 161163924

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[3-(dihydroxymethyl)-4-ethyl-2,5-dihydropyrrol-1-yl]acetate?
The IUPAC name of benzyl 2-[3-(dihydroxymethyl)-4-ethyl-2,5-dihydropyrrol-1-yl]acetate (CID 166853142) is benzyl 2-[3-(dihydroxymethyl)-4-ethyl-2,5-dihydropyrrol-1-yl]acetate.
What is the SMILES notation for benzyl 2-[3-(dihydroxymethyl)-4-ethyl-2,5-dihydropyrrol-1-yl]acetate?
The canonical SMILES for benzyl 2-[3-(dihydroxymethyl)-4-ethyl-2,5-dihydropyrrol-1-yl]acetate is CCC1=C(C(O)O)CN(CC(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl 2-[3-(dihydroxymethyl)-4-ethyl-2,5-dihydropyrrol-1-yl]acetate?
The InChIKey is FIUSPXXEGHPCKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-2-13-8-17(9-14(13)16(19)20)10-15(18)21-11-12-6-4-3-5-7-12/h3-7,16,19-20H,2,8-11H2,1H3.
What are the key properties of benzyl 2-[3-(dihydroxymethyl)-4-ethyl-2,5-dihydropyrrol-1-yl]acetate?
benzyl 2-[3-(dihydroxymethyl)-4-ethyl-2,5-dihydropyrrol-1-yl]acetate has a molecular weight of 291.35 g/mol, XLogP of 1.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[3-(dihydroxymethyl)-4-ethyl-2,5-dihydropyrrol-1-yl]acetate is sourced from PubChem (CID 166853142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).