(2S,5R)-2-cyclohexyl-5-(hydroxymethyl)pyrrolidine-1-carboxylic acid

C12H21NO3 — CID 138487412

IUPAC(2S,5R)-2-cyclohexyl-5-(hydroxymethyl)pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1[C@@H](CO)CC[C@H]1C1CCCCC1
InChIInChI=1S/C12H21NO3/c14-8-10-6-7-11(13(10)12(15)16)9-4-2-1-3-5-9/h9-11,14H,1-8H2,(H,15,16)/t10-,11+/m1/s1
InChIKeyJQBZUEJOFITOGW-MNOVXSKESA-N
MW227.30 g/mol
LogP2.07
Rot. Bonds2

About (2S,5R)-2-cyclohexyl-5-(hydroxymethyl)pyrrolidine-1-carboxylic acid

(2S,5R)-2-cyclohexyl-5-(hydroxymethyl)pyrrolidine-1-carboxylic acid (PubChem CID 138487412) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is (2S,5R)-2-cyclohexyl-5-(hydroxymethyl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-2-cyclohexyl-5-(hydroxymethyl)pyrrolidine-1-carboxylic acid
PubChem CID138487412
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name(2S,5R)-2-cyclohexyl-5-(hydroxymethyl)pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1[C@@H](CO)CC[C@H]1C1CCCCC1
InChIInChI=1S/C12H21NO3/c14-8-10-6-7-11(13(10)12(15)16)9-4-2-1-3-5-9/h9-11,14H,1-8H2,(H,15,16)/t10-,11+/m1/s1
InChIKeyJQBZUEJOFITOGW-MNOVXSKESA-N
XLogP2.07
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-cyclohexyl-5-(hydroxymethyl)pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,5R)-2-cyclohexyl-5-(hydroxymethyl)pyrrolidine-1-carboxylic acid (CID 138487412) is (2S,5R)-2-cyclohexyl-5-(hydroxymethyl)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,5R)-2-cyclohexyl-5-(hydroxymethyl)pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,5R)-2-cyclohexyl-5-(hydroxymethyl)pyrrolidine-1-carboxylic acid is O=C(O)N1[C@@H](CO)CC[C@H]1C1CCCCC1.
What is the InChIKey of (2S,5R)-2-cyclohexyl-5-(hydroxymethyl)pyrrolidine-1-carboxylic acid?
The InChIKey is JQBZUEJOFITOGW-MNOVXSKESA-N. The full InChI is InChI=1S/C12H21NO3/c14-8-10-6-7-11(13(10)12(15)16)9-4-2-1-3-5-9/h9-11,14H,1-8H2,(H,15,16)/t10-,11+/m1/s1.
What are the key properties of (2S,5R)-2-cyclohexyl-5-(hydroxymethyl)pyrrolidine-1-carboxylic acid?
(2S,5R)-2-cyclohexyl-5-(hydroxymethyl)pyrrolidine-1-carboxylic acid has a molecular weight of 227.30 g/mol, XLogP of 2.07, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-cyclohexyl-5-(hydroxymethyl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 138487412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).