(3aS,6aR)-2-[4-(oxolan-2-ylmethoxy)benzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C20H25NO5 — CID 120682861

IUPAC(3aS,6aR)-2-[4-(oxolan-2-ylmethoxy)benzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(c1ccc(OCC2CCCO2)cc1)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C20H25NO5/c22-18(21-11-15-3-1-9-20(15,13-21)19(23)24)14-5-7-16(8-6-14)26-12-17-4-2-10-25-17/h5-8,15,17H,1-4,9-13H2,(H,23,24)/t15-,17?,20+/m0/s1
InChIKeyTXEFHGIMYGPGDN-UUAFEJJZSA-N
MW359.42 g/mol
LogP2.57
Rot. Bonds5

About (3aS,6aR)-2-[4-(oxolan-2-ylmethoxy)benzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-[4-(oxolan-2-ylmethoxy)benzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 120682861) has the molecular formula C20H25NO5 and a molecular weight of 359.42 g/mol. Its IUPAC name is (3aS,6aR)-2-[4-(oxolan-2-ylmethoxy)benzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[4-(oxolan-2-ylmethoxy)benzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID120682861
Molecular FormulaC20H25NO5
Molecular Weight359.42 g/mol
Exact Mass359.17
IUPAC Name(3aS,6aR)-2-[4-(oxolan-2-ylmethoxy)benzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(c1ccc(OCC2CCCO2)cc1)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C20H25NO5/c22-18(21-11-15-3-1-9-20(15,13-21)19(23)24)14-5-7-16(8-6-14)26-12-17-4-2-10-25-17/h5-8,15,17H,1-4,9-13H2,(H,23,24)/t15-,17?,20+/m0/s1
InChIKeyTXEFHGIMYGPGDN-UUAFEJJZSA-N
XLogP2.57
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,6aR)-2-[4-(oxolan-2-ylmethoxy)benzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-3-methyl-1-[4-[[(2S)-oxolan-2-yl]methoxy]benzoyl]pyrrolidine-3-carboxylic acid
CID 125134053
3-fluoro-1-[4-(oxolan-2-ylmethoxy)benzoyl]pyrrolidine-3-carboxylic acid
CID 119258668
(2,6-dimethylmorpholin-4-yl)-[4-(oxolan-2-ylmethoxy)phenyl]methanone
CID 78774258
1-[4-[4-(oxolan-2-ylmethoxy)benzoyl]piperazin-1-yl]ethanone
CID 78777666
(3S)-1-[4-(oxolan-2-ylmethoxy)benzoyl]piperidine-3-carboxylic acid
CID 119113571
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(oxolan-2-ylmethoxy)phenyl]methanone
CID 120656262
(3aS,6aR)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683811
[(3R)-3-aminopyrrolidin-1-yl]-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]methanone
CID 124699629
(2,2-dimethylmorpholin-4-yl)-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]methanone
CID 97090718
(3aS,6aR)-2-(3-fluoro-4-methylbenzoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120681939
4-[[(2R)-oxolan-2-yl]methoxy]benzamide
CID 2541314
4-[4-(oxolan-2-ylmethoxy)benzoyl]morpholine-3-carboxylic acid
CID 119216307

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[4-(oxolan-2-ylmethoxy)benzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[4-(oxolan-2-ylmethoxy)benzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 120682861) is (3aS,6aR)-2-[4-(oxolan-2-ylmethoxy)benzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[4-(oxolan-2-ylmethoxy)benzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[4-(oxolan-2-ylmethoxy)benzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is O=C(c1ccc(OCC2CCCO2)cc1)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aR)-2-[4-(oxolan-2-ylmethoxy)benzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is TXEFHGIMYGPGDN-UUAFEJJZSA-N. The full InChI is InChI=1S/C20H25NO5/c22-18(21-11-15-3-1-9-20(15,13-21)19(23)24)14-5-7-16(8-6-14)26-12-17-4-2-10-25-17/h5-8,15,17H,1-4,9-13H2,(H,23,24)/t15-,17?,20+/m0/s1.
What are the key properties of (3aS,6aR)-2-[4-(oxolan-2-ylmethoxy)benzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[4-(oxolan-2-ylmethoxy)benzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 359.42 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[4-(oxolan-2-ylmethoxy)benzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 120682861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).