methyl (2S,3R,5R)-5-cyclohexyl-3-hydroxypyrrolidine-2-carboxylate

C12H21NO3 — CID 134963671

IUPACmethyl (2S,3R,5R)-5-cyclohexyl-3-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1N[C@@H](C2CCCCC2)C[C@H]1O
InChIInChI=1S/C12H21NO3/c1-16-12(15)11-10(14)7-9(13-11)8-5-3-2-4-6-8/h8-11,13-14H,2-7H2,1H3/t9-,10-,11+/m1/s1
InChIKeyOYMQAIOQTJWIAE-MXWKQRLJSA-N
MW227.30 g/mol
LogP0.83
Rot. Bonds2

About methyl (2S,3R,5R)-5-cyclohexyl-3-hydroxypyrrolidine-2-carboxylate

methyl (2S,3R,5R)-5-cyclohexyl-3-hydroxypyrrolidine-2-carboxylate (PubChem CID 134963671) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is methyl (2S,3R,5R)-5-cyclohexyl-3-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R,5R)-5-cyclohexyl-3-hydroxypyrrolidine-2-carboxylate
PubChem CID134963671
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Namemethyl (2S,3R,5R)-5-cyclohexyl-3-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1N[C@@H](C2CCCCC2)C[C@H]1O
InChIInChI=1S/C12H21NO3/c1-16-12(15)11-10(14)7-9(13-11)8-5-3-2-4-6-8/h8-11,13-14H,2-7H2,1H3/t9-,10-,11+/m1/s1
InChIKeyOYMQAIOQTJWIAE-MXWKQRLJSA-N
XLogP0.83
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R,5R)-5-cyclohexyl-3-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,3R,5R)-5-cyclohexyl-3-hydroxypyrrolidine-2-carboxylate (CID 134963671) is methyl (2S,3R,5R)-5-cyclohexyl-3-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,3R,5R)-5-cyclohexyl-3-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,3R,5R)-5-cyclohexyl-3-hydroxypyrrolidine-2-carboxylate is COC(=O)[C@H]1N[C@@H](C2CCCCC2)C[C@H]1O.
What is the InChIKey of methyl (2S,3R,5R)-5-cyclohexyl-3-hydroxypyrrolidine-2-carboxylate?
The InChIKey is OYMQAIOQTJWIAE-MXWKQRLJSA-N. The full InChI is InChI=1S/C12H21NO3/c1-16-12(15)11-10(14)7-9(13-11)8-5-3-2-4-6-8/h8-11,13-14H,2-7H2,1H3/t9-,10-,11+/m1/s1.
What are the key properties of methyl (2S,3R,5R)-5-cyclohexyl-3-hydroxypyrrolidine-2-carboxylate?
methyl (2S,3R,5R)-5-cyclohexyl-3-hydroxypyrrolidine-2-carboxylate has a molecular weight of 227.30 g/mol, XLogP of 0.83, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R,5R)-5-cyclohexyl-3-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 134963671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).