methyl (2S,4R)-4-hydroxy-1-[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]pyrrolidine-2-carboxylate

C17H23NO3 — CID 129435214

IUPACmethyl (2S,4R)-4-hydroxy-1-[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](O)CN1C[C@H]1CCc2ccccc2C1
InChIInChI=1S/C17H23NO3/c1-21-17(20)16-9-15(19)11-18(16)10-12-6-7-13-4-2-3-5-14(13)8-12/h2-5,12,15-16,19H,6-11H2,1H3/t12-,15+,16-/m0/s1
InChIKeyCJYXIPGPCYXWNO-MAZHCROVSA-N
MW289.37 g/mol
LogP1.40
Rot. Bonds3

About methyl (2S,4R)-4-hydroxy-1-[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]pyrrolidine-2-carboxylate

methyl (2S,4R)-4-hydroxy-1-[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]pyrrolidine-2-carboxylate (PubChem CID 129435214) has the molecular formula C17H23NO3 and a molecular weight of 289.37 g/mol. Its IUPAC name is methyl (2S,4R)-4-hydroxy-1-[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-hydroxy-1-[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]pyrrolidine-2-carboxylate
PubChem CID129435214
Molecular FormulaC17H23NO3
Molecular Weight289.37 g/mol
Exact Mass289.17
IUPAC Namemethyl (2S,4R)-4-hydroxy-1-[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](O)CN1C[C@H]1CCc2ccccc2C1
InChIInChI=1S/C17H23NO3/c1-21-17(20)16-9-15(19)11-18(16)10-12-6-7-13-4-2-3-5-14(13)8-12/h2-5,12,15-16,19H,6-11H2,1H3/t12-,15+,16-/m0/s1
InChIKeyCJYXIPGPCYXWNO-MAZHCROVSA-N
XLogP1.40
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-hydroxy-1-[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-4-hydroxy-1-[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]pyrrolidine-2-carboxylate (CID 129435214) is methyl (2S,4R)-4-hydroxy-1-[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-4-hydroxy-1-[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-4-hydroxy-1-[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](O)CN1C[C@H]1CCc2ccccc2C1.
What is the InChIKey of methyl (2S,4R)-4-hydroxy-1-[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]pyrrolidine-2-carboxylate?
The InChIKey is CJYXIPGPCYXWNO-MAZHCROVSA-N. The full InChI is InChI=1S/C17H23NO3/c1-21-17(20)16-9-15(19)11-18(16)10-12-6-7-13-4-2-3-5-14(13)8-12/h2-5,12,15-16,19H,6-11H2,1H3/t12-,15+,16-/m0/s1.
What are the key properties of methyl (2S,4R)-4-hydroxy-1-[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]pyrrolidine-2-carboxylate?
methyl (2S,4R)-4-hydroxy-1-[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]pyrrolidine-2-carboxylate has a molecular weight of 289.37 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-hydroxy-1-[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 129435214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).