(2S)-1-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonyl)pyrrolidine-2-carboxylic acid

C13H20N2O3 — CID 102892250

IUPAC(2S)-1-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)C1NCC2CCCC21
InChIInChI=1S/C13H20N2O3/c16-12(15-6-2-5-10(15)13(17)18)11-9-4-1-3-8(9)7-14-11/h8-11,14H,1-7H2,(H,17,18)/t8?,9?,10-,11?/m0/s1
InChIKeyPJFVIJSPJLTJLD-MWJCJQSMSA-N
MW252.31 g/mol
LogP0.45
Rot. Bonds2

About (2S)-1-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonyl)pyrrolidine-2-carboxylic acid

(2S)-1-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 102892250) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is (2S)-1-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonyl)pyrrolidine-2-carboxylic acid
PubChem CID102892250
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name(2S)-1-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)C1NCC2CCCC21
InChIInChI=1S/C13H20N2O3/c16-12(15-6-2-5-10(15)13(17)18)11-9-4-1-3-8(9)7-14-11/h8-11,14H,1-7H2,(H,17,18)/t8?,9?,10-,11?/m0/s1
InChIKeyPJFVIJSPJLTJLD-MWJCJQSMSA-N
XLogP0.45
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylic acid
CID 13232017
(2S)-1-[(1S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-1-carbonyl]pyrrolidine-2-carbonitrile
CID 70338028
(1R,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-1-carboxylic acid
CID 45082692
1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone
CID 102893352
2,3,3a,4,5,6,7,8,9,9a-decahydro-1H-cycloocta[c]pyrrole-3-carboxylic acid
CID 163706670
1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 61158797
acetic acid;(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 175939790
1-(4-hydroxypyrrolidine-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 61156945
(2R)-1-(cyclopentanecarbonyl)pyrrolidine-2-carboxylic acid
CID 28820041
2-[4-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonyl)morpholin-2-yl]acetic acid
CID 102893299
(2R)-1-(piperidine-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 78923169
1-(oxane-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 43209805

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonyl)pyrrolidine-2-carboxylic acid (CID 102892250) is (2S)-1-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonyl)pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1C(=O)C1NCC2CCCC21.
What is the InChIKey of (2S)-1-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is PJFVIJSPJLTJLD-MWJCJQSMSA-N. The full InChI is InChI=1S/C13H20N2O3/c16-12(15-6-2-5-10(15)13(17)18)11-9-4-1-3-8(9)7-14-11/h8-11,14H,1-7H2,(H,17,18)/t8?,9?,10-,11?/m0/s1.
What are the key properties of (2S)-1-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonyl)pyrrolidine-2-carboxylic acid?
(2S)-1-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 252.31 g/mol, XLogP of 0.45, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 102892250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).