6-[1-[(3aS)-5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]propan-2-yl]-3H-1,3-benzoxazol-2-one

C24H28N2O3 — CID 167300852

IUPAC6-[1-[(3aS)-5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]propan-2-yl]-3H-1,3-benzoxazol-2-one
SMILESCC(CN1CC2CC(O)(Cc3ccccc3)C[C@@H]2C1)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C24H28N2O3/c1-16(18-7-8-21-22(9-18)29-23(27)25-21)13-26-14-19-11-24(28,12-20(19)15-26)10-17-5-3-2-4-6-17/h2-9,16,19-20,28H,10-15H2,1H3,(H,25,27)/t16?,19-,20?,24?/m1/s1
InChIKeyFXUZYPDMTRUBRL-DAMGRWPNSA-N
MW392.50 g/mol
LogP3.54
Rot. Bonds5

About 6-[1-[(3aS)-5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]propan-2-yl]-3H-1,3-benzoxazol-2-one

6-[1-[(3aS)-5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]propan-2-yl]-3H-1,3-benzoxazol-2-one (PubChem CID 167300852) has the molecular formula C24H28N2O3 and a molecular weight of 392.50 g/mol. Its IUPAC name is 6-[1-[(3aS)-5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]propan-2-yl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[1-[(3aS)-5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]propan-2-yl]-3H-1,3-benzoxazol-2-one
PubChem CID167300852
Molecular FormulaC24H28N2O3
Molecular Weight392.50 g/mol
Exact Mass392.21
IUPAC Name6-[1-[(3aS)-5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]propan-2-yl]-3H-1,3-benzoxazol-2-one
SMILESCC(CN1CC2CC(O)(Cc3ccccc3)C[C@@H]2C1)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C24H28N2O3/c1-16(18-7-8-21-22(9-18)29-23(27)25-21)13-26-14-19-11-24(28,12-20(19)15-26)10-17-5-3-2-4-6-17/h2-9,16,19-20,28H,10-15H2,1H3,(H,25,27)/t16?,19-,20?,24?/m1/s1
InChIKeyFXUZYPDMTRUBRL-DAMGRWPNSA-N
XLogP3.54
TPSA69.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-[1-[(3aS)-5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]propan-2-yl]-3H-1,3-benzoxazol-2-one with MolForge

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Related Compounds

6-[1-[(3aS,6aR)-5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]propan-2-yl]-3H-1,3-benzoxazol-2-one
CID 126686944
(3aS,6aR)-5-[(4-fluorophenyl)methyl]-2-[2-(4-hydroxyphenyl)propyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol
CID 126687234
N-[6-[1-[(3aS)-5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]propan-2-yl]-3-pyridinyl]methanesulfonamide;acetylene
CID 144818757
5-[[(3aS,6aR)-5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]methylsulfanyl]-1H-pyridin-2-one
CID 126687364
(3aR,6aS)-2-[2-(3-fluorophenyl)propyl]-5-phenyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol
CID 126687005
(3aS,6aR)-2-[2-(4-methoxyphenyl)propyl]-5-phenyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol
CID 126687309
3-[2-(5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)ethyl]-1H-pyridazin-6-one
CID 123931976
6-(1-hydroxybutyl)-3H-1,3-benzoxazol-2-one
CID 61089511
6-(1-chloro-3-methylbutyl)-3H-1,3-benzoxazol-2-one
CID 61086442
6-(2-amino-1-phenylethyl)-3H-1,3-benzoxazol-2-one
CID 82499590
2-methyl-N-(2-oxo-3H-1,3-benzoxazol-6-yl)-3-phenylpropanamide
CID 110608124
6-(1-hydroxy-2-oxobutyl)-3H-1,3-benzoxazol-2-one
CID 116835871

Frequently Asked Questions

What is the IUPAC name of 6-[1-[(3aS)-5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]propan-2-yl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[1-[(3aS)-5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]propan-2-yl]-3H-1,3-benzoxazol-2-one (CID 167300852) is 6-[1-[(3aS)-5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]propan-2-yl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[1-[(3aS)-5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]propan-2-yl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[1-[(3aS)-5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]propan-2-yl]-3H-1,3-benzoxazol-2-one is CC(CN1CC2CC(O)(Cc3ccccc3)C[C@@H]2C1)c1ccc2[nH]c(=O)oc2c1.
What is the InChIKey of 6-[1-[(3aS)-5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]propan-2-yl]-3H-1,3-benzoxazol-2-one?
The InChIKey is FXUZYPDMTRUBRL-DAMGRWPNSA-N. The full InChI is InChI=1S/C24H28N2O3/c1-16(18-7-8-21-22(9-18)29-23(27)25-21)13-26-14-19-11-24(28,12-20(19)15-26)10-17-5-3-2-4-6-17/h2-9,16,19-20,28H,10-15H2,1H3,(H,25,27)/t16?,19-,20?,24?/m1/s1.
What are the key properties of 6-[1-[(3aS)-5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]propan-2-yl]-3H-1,3-benzoxazol-2-one?
6-[1-[(3aS)-5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]propan-2-yl]-3H-1,3-benzoxazol-2-one has a molecular weight of 392.50 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[(3aS)-5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]propan-2-yl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 167300852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).