(2S,3S)-3-(4-hydroxycyclohexyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid

C12H21NO4 — CID 118088854

IUPAC(2S,3S)-3-(4-hydroxycyclohexyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CC[C@@H](C2CCC(O)CC2)[C@H]1CO
InChIInChI=1S/C12H21NO4/c14-7-11-10(5-6-13(11)12(16)17)8-1-3-9(15)4-2-8/h8-11,14-15H,1-7H2,(H,16,17)/t8?,9?,10-,11+/m0/s1
InChIKeyYQXKPDRDZSFLFA-WFBLGPOFSA-N
MW243.30 g/mol
LogP0.90
Rot. Bonds2

About (2S,3S)-3-(4-hydroxycyclohexyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid

(2S,3S)-3-(4-hydroxycyclohexyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid (PubChem CID 118088854) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is (2S,3S)-3-(4-hydroxycyclohexyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-3-(4-hydroxycyclohexyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid
PubChem CID118088854
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name(2S,3S)-3-(4-hydroxycyclohexyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CC[C@@H](C2CCC(O)CC2)[C@H]1CO
InChIInChI=1S/C12H21NO4/c14-7-11-10(5-6-13(11)12(16)17)8-1-3-9(15)4-2-8/h8-11,14-15H,1-7H2,(H,16,17)/t8?,9?,10-,11+/m0/s1
InChIKeyYQXKPDRDZSFLFA-WFBLGPOFSA-N
XLogP0.90
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-(4-hydroxycyclohexyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,3S)-3-(4-hydroxycyclohexyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid (CID 118088854) is (2S,3S)-3-(4-hydroxycyclohexyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,3S)-3-(4-hydroxycyclohexyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,3S)-3-(4-hydroxycyclohexyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid is O=C(O)N1CC[C@@H](C2CCC(O)CC2)[C@H]1CO.
What is the InChIKey of (2S,3S)-3-(4-hydroxycyclohexyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid?
The InChIKey is YQXKPDRDZSFLFA-WFBLGPOFSA-N. The full InChI is InChI=1S/C12H21NO4/c14-7-11-10(5-6-13(11)12(16)17)8-1-3-9(15)4-2-8/h8-11,14-15H,1-7H2,(H,16,17)/t8?,9?,10-,11+/m0/s1.
What are the key properties of (2S,3S)-3-(4-hydroxycyclohexyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid?
(2S,3S)-3-(4-hydroxycyclohexyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid has a molecular weight of 243.30 g/mol, XLogP of 0.90, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-(4-hydroxycyclohexyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 118088854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).