methyl (2S,4S)-1-(1-benzofuran-3-ylmethyl)-4-hydroxypyrrolidine-2-carboxylate

C15H17NO4 — CID 97159593

IUPACmethyl (2S,4S)-1-(1-benzofuran-3-ylmethyl)-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](O)CN1Cc1coc2ccccc12
InChIInChI=1S/C15H17NO4/c1-19-15(18)13-6-11(17)8-16(13)7-10-9-20-14-5-3-2-4-12(10)14/h2-5,9,11,13,17H,6-8H2,1H3/t11-,13-/m0/s1
InChIKeyWWSQLLDUAXGZQA-AAEUAGOBSA-N
MW275.30 g/mol
LogP1.54
Rot. Bonds3

About methyl (2S,4S)-1-(1-benzofuran-3-ylmethyl)-4-hydroxypyrrolidine-2-carboxylate

methyl (2S,4S)-1-(1-benzofuran-3-ylmethyl)-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 97159593) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is methyl (2S,4S)-1-(1-benzofuran-3-ylmethyl)-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-1-(1-benzofuran-3-ylmethyl)-4-hydroxypyrrolidine-2-carboxylate
PubChem CID97159593
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Namemethyl (2S,4S)-1-(1-benzofuran-3-ylmethyl)-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](O)CN1Cc1coc2ccccc12
InChIInChI=1S/C15H17NO4/c1-19-15(18)13-6-11(17)8-16(13)7-10-9-20-14-5-3-2-4-12(10)14/h2-5,9,11,13,17H,6-8H2,1H3/t11-,13-/m0/s1
InChIKeyWWSQLLDUAXGZQA-AAEUAGOBSA-N
XLogP1.54
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2R,4S)-1-(1-benzofuran-3-ylmethyl)-4-hydroxypyrrolidine-2-carboxylate
CID 99858645
methyl (2R,4R)-1-(1-benzofuran-3-ylmethyl)-4-hydroxypyrrolidine-2-carboxylate
CID 99824076
methyl (2S,3R)-1-(1-benzofuran-3-ylmethyl)-3-hydroxypiperidine-2-carboxylate
CID 99826372
methyl 1-[(2-chlorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate
CID 112632963
methyl 1-(furan-2-ylmethyl)-4-hydroxypyrrolidine-2-carboxylate
CID 112632882
methyl 1-[(2-ethoxyphenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate
CID 115971497
methyl (2S,4S)-4-hydroxy-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxylate
CID 103886932
methyl 4-hydroxy-1-(pyridin-2-ylmethyl)pyrrolidine-2-carboxylate
CID 112632795
[(2S,4S)-1-(1-benzofuran-3-ylmethyl)-4-methoxypyrrolidin-2-yl]methanol
CID 167800041
methyl 4-hydroxy-1-[(5-hydroxy-4-oxopyran-2-yl)methyl]pyrrolidine-2-carboxylate
CID 112632942
methyl (2R,4R)-4-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxylate
CID 134263030
methyl (2S,4S)-1-[(5-chlorothiophen-2-yl)methyl]-4-hydroxypyrrolidine-2-carboxylate
CID 71850550

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-1-(1-benzofuran-3-ylmethyl)-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S)-1-(1-benzofuran-3-ylmethyl)-4-hydroxypyrrolidine-2-carboxylate (CID 97159593) is methyl (2S,4S)-1-(1-benzofuran-3-ylmethyl)-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-1-(1-benzofuran-3-ylmethyl)-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-1-(1-benzofuran-3-ylmethyl)-4-hydroxypyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](O)CN1Cc1coc2ccccc12.
What is the InChIKey of methyl (2S,4S)-1-(1-benzofuran-3-ylmethyl)-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is WWSQLLDUAXGZQA-AAEUAGOBSA-N. The full InChI is InChI=1S/C15H17NO4/c1-19-15(18)13-6-11(17)8-16(13)7-10-9-20-14-5-3-2-4-12(10)14/h2-5,9,11,13,17H,6-8H2,1H3/t11-,13-/m0/s1.
What are the key properties of methyl (2S,4S)-1-(1-benzofuran-3-ylmethyl)-4-hydroxypyrrolidine-2-carboxylate?
methyl (2S,4S)-1-(1-benzofuran-3-ylmethyl)-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 275.30 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-1-(1-benzofuran-3-ylmethyl)-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 97159593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).