[(3aS,4S,6aR)-4-(2-chlorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2-methylpyrimidin-4-yl)methanone

C19H20ClN3O2 — CID 110121599

IUPAC[(3aS,4S,6aR)-4-(2-chlorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2-methylpyrimidin-4-yl)methanone
SMILESCc1nccc(C(=O)N2C[C@@H]3CC[C@H](Oc4ccccc4Cl)[C@@H]3C2)n1
InChIInChI=1S/C19H20ClN3O2/c1-12-21-9-8-16(22-12)19(24)23-10-13-6-7-17(14(13)11-23)25-18-5-3-2-4-15(18)20/h2-5,8-9,13-14,17H,6-7,10-11H2,1H3/t13-,14+,17-/m0/s1
InChIKeyWYCZHDGNVCDCHQ-VBQJREDUSA-N
MW357.84 g/mol
LogP3.37
Rot. Bonds3

About [(3aS,4S,6aR)-4-(2-chlorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2-methylpyrimidin-4-yl)methanone

[(3aS,4S,6aR)-4-(2-chlorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2-methylpyrimidin-4-yl)methanone (PubChem CID 110121599) has the molecular formula C19H20ClN3O2 and a molecular weight of 357.84 g/mol. Its IUPAC name is [(3aS,4S,6aR)-4-(2-chlorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2-methylpyrimidin-4-yl)methanone.

Molecular Properties

Compound Name[(3aS,4S,6aR)-4-(2-chlorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2-methylpyrimidin-4-yl)methanone
PubChem CID110121599
Molecular FormulaC19H20ClN3O2
Molecular Weight357.84 g/mol
Exact Mass357.12
IUPAC Name[(3aS,4S,6aR)-4-(2-chlorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2-methylpyrimidin-4-yl)methanone
SMILESCc1nccc(C(=O)N2C[C@@H]3CC[C@H](Oc4ccccc4Cl)[C@@H]3C2)n1
InChIInChI=1S/C19H20ClN3O2/c1-12-21-9-8-16(22-12)19(24)23-10-13-6-7-17(14(13)11-23)25-18-5-3-2-4-15(18)20/h2-5,8-9,13-14,17H,6-7,10-11H2,1H3/t13-,14+,17-/m0/s1
InChIKeyWYCZHDGNVCDCHQ-VBQJREDUSA-N
XLogP3.37
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.84
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3aS,4S,6aR)-4-(2-chlorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2-methylpyrimidin-4-yl)methanone with MolForge

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Related Compounds

[(3aS,4S,6aR)-4-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-isoquinolin-1-ylmethanone
CID 110121460
[(3aR,4R,6aS)-4-pyridin-3-yloxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-pyridin-2-ylmethanone
CID 110131221
(3-aminoazetidin-1-yl)-(2-methylpyrimidin-4-yl)methanone
CID 130925967
[(3aS,4S,6aR)-4-(3-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-pyridin-2-ylmethanone
CID 110109802
1-[4-(2-methylpyrimidine-4-carbonyl)piperazin-1-yl]ethanone
CID 47255982
N-[(3R,4R)-4-hydroxy-1-(2-methylpyrimidine-4-carbonyl)pyrrolidin-3-yl]acetamide
CID 110132910
[4-(2-chlorophenoxy)piperidin-1-yl]-(1,2-oxazol-3-yl)methanone
CID 75388459
[(2R)-2-(6-amino-2-pyridinyl)morpholin-4-yl]-(2-methylpyrimidin-4-yl)methanone
CID 125016179
[(3S)-3-(dimethylamino)piperidin-1-yl]-(2-methylpyrimidin-4-yl)methanone
CID 95143975
(2-methylpyrimidin-4-yl)-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 95768636
(4,4-dimethylpiperazin-4-ium-1-yl)-(2-methylpyrimidin-4-yl)methanone
CID 123694464
1-[(3aS,4S,6aR)-4-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-pyrazol-1-ylethanone
CID 110121556

Frequently Asked Questions

What is the IUPAC name of [(3aS,4S,6aR)-4-(2-chlorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2-methylpyrimidin-4-yl)methanone?
The IUPAC name of [(3aS,4S,6aR)-4-(2-chlorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2-methylpyrimidin-4-yl)methanone (CID 110121599) is [(3aS,4S,6aR)-4-(2-chlorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2-methylpyrimidin-4-yl)methanone.
What is the SMILES notation for [(3aS,4S,6aR)-4-(2-chlorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2-methylpyrimidin-4-yl)methanone?
The canonical SMILES for [(3aS,4S,6aR)-4-(2-chlorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2-methylpyrimidin-4-yl)methanone is Cc1nccc(C(=O)N2C[C@@H]3CC[C@H](Oc4ccccc4Cl)[C@@H]3C2)n1.
What is the InChIKey of [(3aS,4S,6aR)-4-(2-chlorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2-methylpyrimidin-4-yl)methanone?
The InChIKey is WYCZHDGNVCDCHQ-VBQJREDUSA-N. The full InChI is InChI=1S/C19H20ClN3O2/c1-12-21-9-8-16(22-12)19(24)23-10-13-6-7-17(14(13)11-23)25-18-5-3-2-4-15(18)20/h2-5,8-9,13-14,17H,6-7,10-11H2,1H3/t13-,14+,17-/m0/s1.
What are the key properties of [(3aS,4S,6aR)-4-(2-chlorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2-methylpyrimidin-4-yl)methanone?
[(3aS,4S,6aR)-4-(2-chlorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2-methylpyrimidin-4-yl)methanone has a molecular weight of 357.84 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4S,6aR)-4-(2-chlorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2-methylpyrimidin-4-yl)methanone is sourced from PubChem (CID 110121599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).