[(3aS,4S,6aR)-4-hydroxy-4-(3-methoxyphenyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-propyl-1,2-oxazol-3-yl)methanone

C21H26N2O4 — CID 51594942

IUPAC[(3aS,4S,6aR)-4-hydroxy-4-(3-methoxyphenyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-propyl-1,2-oxazol-3-yl)methanone
SMILESCCCc1cc(C(=O)N2C[C@@H]3CC[C@@](O)(c4cccc(OC)c4)[C@@H]3C2)no1
InChIInChI=1S/C21H26N2O4/c1-3-5-17-11-19(22-27-17)20(24)23-12-14-8-9-21(25,18(14)13-23)15-6-4-7-16(10-15)26-2/h4,6-7,10-11,14,18,25H,3,5,8-9,12-13H2,1-2H3/t14-,18+,21+/m0/s1
InChIKeyRMRKAWSAQAPXQI-FIKMYACPSA-N
MW370.45 g/mol
LogP3.01
Rot. Bonds5

About [(3aS,4S,6aR)-4-hydroxy-4-(3-methoxyphenyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-propyl-1,2-oxazol-3-yl)methanone

[(3aS,4S,6aR)-4-hydroxy-4-(3-methoxyphenyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-propyl-1,2-oxazol-3-yl)methanone (PubChem CID 51594942) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is [(3aS,4S,6aR)-4-hydroxy-4-(3-methoxyphenyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-propyl-1,2-oxazol-3-yl)methanone.

Molecular Properties

Compound Name[(3aS,4S,6aR)-4-hydroxy-4-(3-methoxyphenyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-propyl-1,2-oxazol-3-yl)methanone
PubChem CID51594942
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Name[(3aS,4S,6aR)-4-hydroxy-4-(3-methoxyphenyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-propyl-1,2-oxazol-3-yl)methanone
SMILESCCCc1cc(C(=O)N2C[C@@H]3CC[C@@](O)(c4cccc(OC)c4)[C@@H]3C2)no1
InChIInChI=1S/C21H26N2O4/c1-3-5-17-11-19(22-27-17)20(24)23-12-14-8-9-21(25,18(14)13-23)15-6-4-7-16(10-15)26-2/h4,6-7,10-11,14,18,25H,3,5,8-9,12-13H2,1-2H3/t14-,18+,21+/m0/s1
InChIKeyRMRKAWSAQAPXQI-FIKMYACPSA-N
XLogP3.01
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3aS,4S,6aR)-4-hydroxy-4-(3-methoxyphenyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-propyl-1,2-oxazol-3-yl)methanone with MolForge

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Related Compounds

[(3aR,4R,6aS)-4-hydroxy-4-(3-methoxyphenyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 110220461
[(3aS,7S,7aS)-7-hydroxy-7-(3-methoxyphenyl)-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone
CID 124824451
[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(5-propyl-1,2-oxazol-3-yl)methanone
CID 166614780
[(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]-(5-propyl-1,2-oxazol-3-yl)methanone
CID 70728444
[(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(5-propyl-1,2-oxazol-3-yl)methanone
CID 56865747
(4-methylpiperidin-1-yl)-(5-propyl-1,2-oxazol-3-yl)methanone
CID 22427573
[4-(hydroxymethyl)piperidin-1-yl]-[5-[(3-methoxyphenoxy)methyl]-1,2-oxazol-3-yl]methanone
CID 42361769
[(3S)-3-(methoxymethyl)piperidin-1-yl]-[5-[(3-methoxyphenoxy)methyl]-1,2-oxazol-3-yl]methanone
CID 42120570
5-[[4-hydroxy-4-(3-methoxyphenyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]sulfonyl]-1,3-dihydrobenzimidazol-2-one
CID 46953530
(4-cyclopentylpiperazin-1-yl)-[5-[(3-methoxyphenoxy)methyl]-1,2-oxazol-3-yl]methanone
CID 24816881
[(5S,6S)-6-methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl]-(5-propyl-1,2-oxazol-3-yl)methanone
CID 110156464
(1R,2S,9R)-11-(5-propyl-1,2-oxazole-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 56868087

Frequently Asked Questions

What is the IUPAC name of [(3aS,4S,6aR)-4-hydroxy-4-(3-methoxyphenyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-propyl-1,2-oxazol-3-yl)methanone?
The IUPAC name of [(3aS,4S,6aR)-4-hydroxy-4-(3-methoxyphenyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-propyl-1,2-oxazol-3-yl)methanone (CID 51594942) is [(3aS,4S,6aR)-4-hydroxy-4-(3-methoxyphenyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-propyl-1,2-oxazol-3-yl)methanone.
What is the SMILES notation for [(3aS,4S,6aR)-4-hydroxy-4-(3-methoxyphenyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-propyl-1,2-oxazol-3-yl)methanone?
The canonical SMILES for [(3aS,4S,6aR)-4-hydroxy-4-(3-methoxyphenyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-propyl-1,2-oxazol-3-yl)methanone is CCCc1cc(C(=O)N2C[C@@H]3CC[C@@](O)(c4cccc(OC)c4)[C@@H]3C2)no1.
What is the InChIKey of [(3aS,4S,6aR)-4-hydroxy-4-(3-methoxyphenyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-propyl-1,2-oxazol-3-yl)methanone?
The InChIKey is RMRKAWSAQAPXQI-FIKMYACPSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-3-5-17-11-19(22-27-17)20(24)23-12-14-8-9-21(25,18(14)13-23)15-6-4-7-16(10-15)26-2/h4,6-7,10-11,14,18,25H,3,5,8-9,12-13H2,1-2H3/t14-,18+,21+/m0/s1.
What are the key properties of [(3aS,4S,6aR)-4-hydroxy-4-(3-methoxyphenyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-propyl-1,2-oxazol-3-yl)methanone?
[(3aS,4S,6aR)-4-hydroxy-4-(3-methoxyphenyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-propyl-1,2-oxazol-3-yl)methanone has a molecular weight of 370.45 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4S,6aR)-4-hydroxy-4-(3-methoxyphenyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-propyl-1,2-oxazol-3-yl)methanone is sourced from PubChem (CID 51594942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).