methyl (2S,4R)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-4-hydroxypyrrolidine-2-carboxylate

C16H21NO4 — CID 124505777

IUPACmethyl (2S,4R)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](O)CN1CCc1ccc2c(c1)CCO2
InChIInChI=1S/C16H21NO4/c1-20-16(19)14-9-13(18)10-17(14)6-4-11-2-3-15-12(8-11)5-7-21-15/h2-3,8,13-14,18H,4-7,9-10H2,1H3/t13-,14+/m1/s1
InChIKeyXWYBBXPGZSDFRJ-KGLIPLIRSA-N
MW291.35 g/mol
LogP0.77
Rot. Bonds4

About methyl (2S,4R)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-4-hydroxypyrrolidine-2-carboxylate

methyl (2S,4R)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 124505777) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is methyl (2S,4R)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-4-hydroxypyrrolidine-2-carboxylate
PubChem CID124505777
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Namemethyl (2S,4R)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](O)CN1CCc1ccc2c(c1)CCO2
InChIInChI=1S/C16H21NO4/c1-20-16(19)14-9-13(18)10-17(14)6-4-11-2-3-15-12(8-11)5-7-21-15/h2-3,8,13-14,18H,4-7,9-10H2,1H3/t13-,14+/m1/s1
InChIKeyXWYBBXPGZSDFRJ-KGLIPLIRSA-N
XLogP0.77
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (2S,4R)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-4-hydroxypyrrolidine-2-carboxylate with MolForge

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Related Compounds

methyl 4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]morpholine-3-carboxylate
CID 115670642
(3R)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-ol
CID 46220656
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-5-oxopiperazine-2-carboxylic acid
CID 107439653
1-[4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]piperazin-1-yl]ethanone
CID 163350132
1-(2,3-dihydro-1-benzofuran-5-yl)-4-methoxypentan-3-one
CID 79617126
2-[[(4R)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid;hydrochloride
CID 129008187
N-[1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]piperidin-3-yl]acetamide
CID 171130329
[1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-4-methylpiperazin-2-yl]methanamine
CID 80506838
methyl (2R,4S)-1-[3-(1,3-benzoxazol-2-yl)propyl]-4-hydroxypyrrolidine-2-carboxylate
CID 99826104
methyl (2R,4R)-1-[(4-bromo-3-methylphenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate
CID 99824065
methyl (2S,4R)-1-[(4-bromo-3-methylphenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate
CID 97159065
tert-butyl N-[1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]piperidin-4-yl]carbamate
CID 71987002

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-4-hydroxypyrrolidine-2-carboxylate (CID 124505777) is methyl (2S,4R)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-4-hydroxypyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](O)CN1CCc1ccc2c(c1)CCO2.
What is the InChIKey of methyl (2S,4R)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is XWYBBXPGZSDFRJ-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H21NO4/c1-20-16(19)14-9-13(18)10-17(14)6-4-11-2-3-15-12(8-11)5-7-21-15/h2-3,8,13-14,18H,4-7,9-10H2,1H3/t13-,14+/m1/s1.
What are the key properties of methyl (2S,4R)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-4-hydroxypyrrolidine-2-carboxylate?
methyl (2S,4R)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 291.35 g/mol, XLogP of 0.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 124505777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).