methyl (2S,3R)-1-(1-benzofuran-3-ylmethyl)-3-hydroxypiperidine-2-carboxylate

C16H19NO4 — CID 99826372

IUPACmethyl (2S,3R)-1-(1-benzofuran-3-ylmethyl)-3-hydroxypiperidine-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@H](O)CCCN1Cc1coc2ccccc12
InChIInChI=1S/C16H19NO4/c1-20-16(19)15-13(18)6-4-8-17(15)9-11-10-21-14-7-3-2-5-12(11)14/h2-3,5,7,10,13,15,18H,4,6,8-9H2,1H3/t13-,15+/m1/s1
InChIKeyGTTGUBDBISXVOT-HIFRSBDPSA-N
MW289.33 g/mol
LogP1.93
Rot. Bonds3

About methyl (2S,3R)-1-(1-benzofuran-3-ylmethyl)-3-hydroxypiperidine-2-carboxylate

methyl (2S,3R)-1-(1-benzofuran-3-ylmethyl)-3-hydroxypiperidine-2-carboxylate (PubChem CID 99826372) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is methyl (2S,3R)-1-(1-benzofuran-3-ylmethyl)-3-hydroxypiperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R)-1-(1-benzofuran-3-ylmethyl)-3-hydroxypiperidine-2-carboxylate
PubChem CID99826372
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Namemethyl (2S,3R)-1-(1-benzofuran-3-ylmethyl)-3-hydroxypiperidine-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@H](O)CCCN1Cc1coc2ccccc12
InChIInChI=1S/C16H19NO4/c1-20-16(19)15-13(18)6-4-8-17(15)9-11-10-21-14-7-3-2-5-12(11)14/h2-3,5,7,10,13,15,18H,4,6,8-9H2,1H3/t13-,15+/m1/s1
InChIKeyGTTGUBDBISXVOT-HIFRSBDPSA-N
XLogP1.93
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.93
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,4S)-1-(1-benzofuran-3-ylmethyl)-4-hydroxypyrrolidine-2-carboxylate
CID 97159593
2-[1-(1-benzofuran-3-ylmethyl)pyrrolidin-2-yl]acetic acid
CID 80702676
1-(1-benzofuran-3-ylmethyl)piperidine-2-carboxylic acid
CID 80702544
methyl (2S,3S)-3-hydroxy-1-[(3-methyl-1-phenylpyrazol-4-yl)methyl]piperidine-2-carboxylate
CID 124736233
methyl (2S,3S)-1-benzyl-3-hydroxypyrrolidine-2-carboxylate
CID 57385727
1-(1-benzofuran-3-ylmethyl)-2-methylpiperidine-4-carboxylic acid
CID 106745617
methyl (2S,3S)-1-[(5-cyanofuran-2-yl)methyl]-3-hydroxypiperidine-2-carboxylate
CID 99826384
methyl (2R,3S)-1-[(2-cyano-4-fluorophenyl)methyl]-3-hydroxypiperidine-2-carboxylate
CID 99828506
methyl (2S,3R)-1-benzyl-3-methylpiperidine-2-carboxylate
CID 10610504
ethyl 1-(1-benzofuran-3-ylmethyl)piperazine-2-carboxylate
CID 80702284

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-1-(1-benzofuran-3-ylmethyl)-3-hydroxypiperidine-2-carboxylate?
The IUPAC name of methyl (2S,3R)-1-(1-benzofuran-3-ylmethyl)-3-hydroxypiperidine-2-carboxylate (CID 99826372) is methyl (2S,3R)-1-(1-benzofuran-3-ylmethyl)-3-hydroxypiperidine-2-carboxylate.
What is the SMILES notation for methyl (2S,3R)-1-(1-benzofuran-3-ylmethyl)-3-hydroxypiperidine-2-carboxylate?
The canonical SMILES for methyl (2S,3R)-1-(1-benzofuran-3-ylmethyl)-3-hydroxypiperidine-2-carboxylate is COC(=O)[C@@H]1[C@H](O)CCCN1Cc1coc2ccccc12.
What is the InChIKey of methyl (2S,3R)-1-(1-benzofuran-3-ylmethyl)-3-hydroxypiperidine-2-carboxylate?
The InChIKey is GTTGUBDBISXVOT-HIFRSBDPSA-N. The full InChI is InChI=1S/C16H19NO4/c1-20-16(19)15-13(18)6-4-8-17(15)9-11-10-21-14-7-3-2-5-12(11)14/h2-3,5,7,10,13,15,18H,4,6,8-9H2,1H3/t13-,15+/m1/s1.
What are the key properties of methyl (2S,3R)-1-(1-benzofuran-3-ylmethyl)-3-hydroxypiperidine-2-carboxylate?
methyl (2S,3R)-1-(1-benzofuran-3-ylmethyl)-3-hydroxypiperidine-2-carboxylate has a molecular weight of 289.33 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-1-(1-benzofuran-3-ylmethyl)-3-hydroxypiperidine-2-carboxylate is sourced from PubChem (CID 99826372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).