(3aS,6aR)-2-[3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C20H21ClN2O4 — CID 120683222

IUPAC(3aS,6aR)-2-[3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(CCc1ncc(-c2ccc(Cl)cc2)o1)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C20H21ClN2O4/c21-15-5-3-13(4-6-15)16-10-22-17(27-16)7-8-18(24)23-11-14-2-1-9-20(14,12-23)19(25)26/h3-6,10,14H,1-2,7-9,11-12H2,(H,25,26)/t14-,20+/m0/s1
InChIKeyJNQNAVNCXVBIMK-VBKZILBWSA-N
MW388.85 g/mol
LogP3.64
Rot. Bonds5

About (3aS,6aR)-2-[3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-[3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 120683222) has the molecular formula C20H21ClN2O4 and a molecular weight of 388.85 g/mol. Its IUPAC name is (3aS,6aR)-2-[3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID120683222
Molecular FormulaC20H21ClN2O4
Molecular Weight388.85 g/mol
Exact Mass388.12
IUPAC Name(3aS,6aR)-2-[3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(CCc1ncc(-c2ccc(Cl)cc2)o1)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C20H21ClN2O4/c21-15-5-3-13(4-6-15)16-10-22-17(27-16)7-8-18(24)23-11-14-2-1-9-20(14,12-23)19(25)26/h3-6,10,14H,1-2,7-9,11-12H2,(H,25,26)/t14-,20+/m0/s1
InChIKeyJNQNAVNCXVBIMK-VBKZILBWSA-N
XLogP3.64
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.85
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,6aR)-2-[3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid with MolForge

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Related Compounds

(3aS,6aR)-2-[3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682892
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propan-1-one;dihydrochloride
CID 120657241
1-[3-(aminomethyl)pyrrolidin-1-yl]-3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propan-1-one
CID 119484802
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propan-1-one;dihydrochloride
CID 119632342
3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 119539972
3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one;dihydrochloride
CID 119396415
3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-1-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]propan-1-one
CID 46434985
3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-1-[(2R)-2-methylmorpholin-4-yl]propan-1-one
CID 30176196
1-[3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanoyl]-N-methylpiperidine-4-carboxamide
CID 30888753
(3aS,6aR)-2-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683373
1-[3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanoyl]-6-methylpiperidine-3-carboxylic acid
CID 122113304
3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 16594239

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 120683222) is (3aS,6aR)-2-[3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is O=C(CCc1ncc(-c2ccc(Cl)cc2)o1)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aR)-2-[3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is JNQNAVNCXVBIMK-VBKZILBWSA-N. The full InChI is InChI=1S/C20H21ClN2O4/c21-15-5-3-13(4-6-15)16-10-22-17(27-16)7-8-18(24)23-11-14-2-1-9-20(14,12-23)19(25)26/h3-6,10,14H,1-2,7-9,11-12H2,(H,25,26)/t14-,20+/m0/s1.
What are the key properties of (3aS,6aR)-2-[3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 388.85 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 120683222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).