methyl (2S,3S)-3-hydroxy-2-naphthalen-2-ylpyrrolidine-1-carboxylate

C16H17NO3 — CID 11737330

IUPACmethyl (2S,3S)-3-hydroxy-2-naphthalen-2-ylpyrrolidine-1-carboxylate
SMILESCOC(=O)N1CC[C@H](O)[C@@H]1c1ccc2ccccc2c1
InChIInChI=1S/C16H17NO3/c1-20-16(19)17-9-8-14(18)15(17)13-7-6-11-4-2-3-5-12(11)10-13/h2-7,10,14-15,18H,8-9H2,1H3/t14-,15-/m0/s1
InChIKeyYZTKTQWMDNBCSY-GJZGRUSLSA-N
MW271.32 g/mol
LogP2.71
Rot. Bonds1

About methyl (2S,3S)-3-hydroxy-2-naphthalen-2-ylpyrrolidine-1-carboxylate

methyl (2S,3S)-3-hydroxy-2-naphthalen-2-ylpyrrolidine-1-carboxylate (PubChem CID 11737330) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is methyl (2S,3S)-3-hydroxy-2-naphthalen-2-ylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S)-3-hydroxy-2-naphthalen-2-ylpyrrolidine-1-carboxylate
PubChem CID11737330
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Namemethyl (2S,3S)-3-hydroxy-2-naphthalen-2-ylpyrrolidine-1-carboxylate
SMILESCOC(=O)N1CC[C@H](O)[C@@H]1c1ccc2ccccc2c1
InChIInChI=1S/C16H17NO3/c1-20-16(19)17-9-8-14(18)15(17)13-7-6-11-4-2-3-5-12(11)10-13/h2-7,10,14-15,18H,8-9H2,1H3/t14-,15-/m0/s1
InChIKeyYZTKTQWMDNBCSY-GJZGRUSLSA-N
XLogP2.71
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-hydroxy-2-naphthalen-2-ylpyrrolidine-1-carboxylate?
The IUPAC name of methyl (2S,3S)-3-hydroxy-2-naphthalen-2-ylpyrrolidine-1-carboxylate (CID 11737330) is methyl (2S,3S)-3-hydroxy-2-naphthalen-2-ylpyrrolidine-1-carboxylate.
What is the SMILES notation for methyl (2S,3S)-3-hydroxy-2-naphthalen-2-ylpyrrolidine-1-carboxylate?
The canonical SMILES for methyl (2S,3S)-3-hydroxy-2-naphthalen-2-ylpyrrolidine-1-carboxylate is COC(=O)N1CC[C@H](O)[C@@H]1c1ccc2ccccc2c1.
What is the InChIKey of methyl (2S,3S)-3-hydroxy-2-naphthalen-2-ylpyrrolidine-1-carboxylate?
The InChIKey is YZTKTQWMDNBCSY-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H17NO3/c1-20-16(19)17-9-8-14(18)15(17)13-7-6-11-4-2-3-5-12(11)10-13/h2-7,10,14-15,18H,8-9H2,1H3/t14-,15-/m0/s1.
What are the key properties of methyl (2S,3S)-3-hydroxy-2-naphthalen-2-ylpyrrolidine-1-carboxylate?
methyl (2S,3S)-3-hydroxy-2-naphthalen-2-ylpyrrolidine-1-carboxylate has a molecular weight of 271.32 g/mol, XLogP of 2.71, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-3-hydroxy-2-naphthalen-2-ylpyrrolidine-1-carboxylate is sourced from PubChem (CID 11737330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).