(3aS,6aR)-5-benzyl-5-hydroxy-2-[2-oxo-2-[4-[(sulfinatoamino)methyl]phenyl]ethyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole

C23H27N2O4S- — CID 135368888

IUPAC(3aS,6aR)-5-benzyl-5-hydroxy-2-[2-oxo-2-[4-[(sulfinatoamino)methyl]phenyl]ethyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole
SMILESO=C(CN1C[C@@H]2CC(O)(Cc3ccccc3)C[C@@H]2C1)c1ccc(CNS(=O)[O-])cc1
InChIInChI=1S/C23H28N2O4S/c26-22(19-8-6-18(7-9-19)13-24-30(28)29)16-25-14-20-11-23(27,12-21(20)15-25)10-17-4-2-1-3-5-17/h1-9,20-21,24,27H,10-16H2,(H,28,29)/p-1/t20-,21+,23?
InChIKeyGEEPCCYUKRANRP-TYABSZSSSA-M
MW427.55 g/mol
LogP2.07
Rot. Bonds8

About (3aS,6aR)-5-benzyl-5-hydroxy-2-[2-oxo-2-[4-[(sulfinatoamino)methyl]phenyl]ethyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole

(3aS,6aR)-5-benzyl-5-hydroxy-2-[2-oxo-2-[4-[(sulfinatoamino)methyl]phenyl]ethyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole (PubChem CID 135368888) has the molecular formula C23H27N2O4S- and a molecular weight of 427.55 g/mol. Its IUPAC name is (3aS,6aR)-5-benzyl-5-hydroxy-2-[2-oxo-2-[4-[(sulfinatoamino)methyl]phenyl]ethyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole.

Molecular Properties

Compound Name(3aS,6aR)-5-benzyl-5-hydroxy-2-[2-oxo-2-[4-[(sulfinatoamino)methyl]phenyl]ethyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole
PubChem CID135368888
Molecular FormulaC23H27N2O4S-
Molecular Weight427.55 g/mol
Exact Mass427.17
IUPAC Name(3aS,6aR)-5-benzyl-5-hydroxy-2-[2-oxo-2-[4-[(sulfinatoamino)methyl]phenyl]ethyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole
SMILESO=C(CN1C[C@@H]2CC(O)(Cc3ccccc3)C[C@@H]2C1)c1ccc(CNS(=O)[O-])cc1
InChIInChI=1S/C23H28N2O4S/c26-22(19-8-6-18(7-9-19)13-24-30(28)29)16-25-14-20-11-23(27,12-21(20)15-25)10-17-4-2-1-3-5-17/h1-9,20-21,24,27H,10-16H2,(H,28,29)/p-1/t20-,21+,23?
InChIKeyGEEPCCYUKRANRP-TYABSZSSSA-M
XLogP2.07
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

2-[(3aR)-5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone
CID 144818927
2-(5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)-1-(4-methoxyphenyl)ethanone
CID 123728742
2-(5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)-1-[4-(2-hydroxypropan-2-yl)phenyl]ethanone
CID 123529120
5-[2-(5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)acetyl]-1,3-dihydroindol-2-one
CID 123962205
tert-butyl N-[5-[2-(5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)acetyl]-2-pyridinyl]carbamate
CID 123318563
2-(5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)-1-(3-pyridin-3-ylphenyl)ethanone
CID 123632271
2-[5-hydroxy-5-[(2-methylphenyl)methyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone
CID 123414662
N-[4-[2-(5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)ethyl]phenyl]acetamide
CID 123229576
N-[5-[2-[(3aS)-5-benzyl-5-hydroxy-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]ethyl]-2-pyridinyl]acetamide
CID 144818980
(3aS,6aR)-5-benzyl-2-[2-(4-hydroxyphenyl)-2-methylpropyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol
CID 126687393
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
2-[(3aR,6aS)-5-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone;ethane
CID 144818741

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-benzyl-5-hydroxy-2-[2-oxo-2-[4-[(sulfinatoamino)methyl]phenyl]ethyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole?
The IUPAC name of (3aS,6aR)-5-benzyl-5-hydroxy-2-[2-oxo-2-[4-[(sulfinatoamino)methyl]phenyl]ethyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole (CID 135368888) is (3aS,6aR)-5-benzyl-5-hydroxy-2-[2-oxo-2-[4-[(sulfinatoamino)methyl]phenyl]ethyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole.
What is the SMILES notation for (3aS,6aR)-5-benzyl-5-hydroxy-2-[2-oxo-2-[4-[(sulfinatoamino)methyl]phenyl]ethyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole?
The canonical SMILES for (3aS,6aR)-5-benzyl-5-hydroxy-2-[2-oxo-2-[4-[(sulfinatoamino)methyl]phenyl]ethyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole is O=C(CN1C[C@@H]2CC(O)(Cc3ccccc3)C[C@@H]2C1)c1ccc(CNS(=O)[O-])cc1.
What is the InChIKey of (3aS,6aR)-5-benzyl-5-hydroxy-2-[2-oxo-2-[4-[(sulfinatoamino)methyl]phenyl]ethyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole?
The InChIKey is GEEPCCYUKRANRP-TYABSZSSSA-M. The full InChI is InChI=1S/C23H28N2O4S/c26-22(19-8-6-18(7-9-19)13-24-30(28)29)16-25-14-20-11-23(27,12-21(20)15-25)10-17-4-2-1-3-5-17/h1-9,20-21,24,27H,10-16H2,(H,28,29)/p-1/t20-,21+,23?.
What are the key properties of (3aS,6aR)-5-benzyl-5-hydroxy-2-[2-oxo-2-[4-[(sulfinatoamino)methyl]phenyl]ethyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole?
(3aS,6aR)-5-benzyl-5-hydroxy-2-[2-oxo-2-[4-[(sulfinatoamino)methyl]phenyl]ethyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole has a molecular weight of 427.55 g/mol, XLogP of 2.07, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-benzyl-5-hydroxy-2-[2-oxo-2-[4-[(sulfinatoamino)methyl]phenyl]ethyl]-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole is sourced from PubChem (CID 135368888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).