(2S,4R)-4-hydroxy-1-[(2S)-pyrrolidin-1-ium-2-carbonyl]pyrrolidine-2-carboxylate

C10H16N2O4 — CID 11902892

IUPAC(2S,4R)-4-hydroxy-1-[(2S)-pyrrolidin-1-ium-2-carbonyl]pyrrolidine-2-carboxylate
SMILESO=C([O-])[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCC[NH2+]1
InChIInChI=1S/C10H16N2O4/c13-6-4-8(10(15)16)12(5-6)9(14)7-2-1-3-11-7/h6-8,11,13H,1-5H2,(H,15,16)/t6-,7+,8+/m1/s1
InChIKeyONPXCLZMBSJLSP-CSMHCCOUSA-N
MW228.25 g/mol
LogP-3.58
Rot. Bonds2

About (2S,4R)-4-hydroxy-1-[(2S)-pyrrolidin-1-ium-2-carbonyl]pyrrolidine-2-carboxylate

(2S,4R)-4-hydroxy-1-[(2S)-pyrrolidin-1-ium-2-carbonyl]pyrrolidine-2-carboxylate (PubChem CID 11902892) has the molecular formula C10H16N2O4 and a molecular weight of 228.25 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[(2S)-pyrrolidin-1-ium-2-carbonyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(2S,4R)-4-hydroxy-1-[(2S)-pyrrolidin-1-ium-2-carbonyl]pyrrolidine-2-carboxylate
PubChem CID11902892
Molecular FormulaC10H16N2O4
Molecular Weight228.25 g/mol
Exact Mass228.11
IUPAC Name(2S,4R)-4-hydroxy-1-[(2S)-pyrrolidin-1-ium-2-carbonyl]pyrrolidine-2-carboxylate
SMILESO=C([O-])[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCC[NH2+]1
InChIInChI=1S/C10H16N2O4/c13-6-4-8(10(15)16)12(5-6)9(14)7-2-1-3-11-7/h6-8,11,13H,1-5H2,(H,15,16)/t6-,7+,8+/m1/s1
InChIKeyONPXCLZMBSJLSP-CSMHCCOUSA-N
XLogP-3.58
TPSA97.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 5-3.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Prolylhydroxyproline
CID 11902893
Seryl-proline
CID 4369021
Thr-Pro
CID 9834371
(S)-1-((S)-2-((S)-2,5-diamino-5-oxopentanamido)-3-hydroxypropanoyl)pyrrolidine-2-carboxylic acid
CID 11949311
Asparaginyl-Hydroxyproline
CID 156908025
(2S)-1-[(2S)-2-azaniumyl-3-hydroxypropanoyl]pyrrolidine-2-carboxylate
CID 7408094
Glycyl-prolyl-hydroxyproline
CID 11778669
Gly-Hyp-Glu
CID 11902976
Leucyl-hydroxyproline
CID 25227057
Prolyl-proline
CID 11622593
Prolyl-glycyl-proline
CID 9903507
Isoleucyl-hydroxyproline
CID 25227053

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-1-[(2S)-pyrrolidin-1-ium-2-carbonyl]pyrrolidine-2-carboxylate?
The IUPAC name of (2S,4R)-4-hydroxy-1-[(2S)-pyrrolidin-1-ium-2-carbonyl]pyrrolidine-2-carboxylate (CID 11902892) is (2S,4R)-4-hydroxy-1-[(2S)-pyrrolidin-1-ium-2-carbonyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for (2S,4R)-4-hydroxy-1-[(2S)-pyrrolidin-1-ium-2-carbonyl]pyrrolidine-2-carboxylate?
The canonical SMILES for (2S,4R)-4-hydroxy-1-[(2S)-pyrrolidin-1-ium-2-carbonyl]pyrrolidine-2-carboxylate is O=C([O-])[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCC[NH2+]1.
What is the InChIKey of (2S,4R)-4-hydroxy-1-[(2S)-pyrrolidin-1-ium-2-carbonyl]pyrrolidine-2-carboxylate?
The InChIKey is ONPXCLZMBSJLSP-CSMHCCOUSA-N. The full InChI is InChI=1S/C10H16N2O4/c13-6-4-8(10(15)16)12(5-6)9(14)7-2-1-3-11-7/h6-8,11,13H,1-5H2,(H,15,16)/t6-,7+,8+/m1/s1.
What are the key properties of (2S,4R)-4-hydroxy-1-[(2S)-pyrrolidin-1-ium-2-carbonyl]pyrrolidine-2-carboxylate?
(2S,4R)-4-hydroxy-1-[(2S)-pyrrolidin-1-ium-2-carbonyl]pyrrolidine-2-carboxylate has a molecular weight of 228.25 g/mol, XLogP of -3.58, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-hydroxy-1-[(2S)-pyrrolidin-1-ium-2-carbonyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 11902892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).