[4-[[(2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl]methylsulfanyl]-3-nitrophenyl]methanol

C15H20N2O3S — CID 166372106

IUPAC[4-[[(2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl]methylsulfanyl]-3-nitrophenyl]methanol
SMILESO=[N+]([O-])c1cc(CO)ccc1SC[C@@H]1C[C@@H]2CCC[C@@H]2N1
InChIInChI=1S/C15H20N2O3S/c18-8-10-4-5-15(14(6-10)17(19)20)21-9-12-7-11-2-1-3-13(11)16-12/h4-6,11-13,16,18H,1-3,7-9H2/t11-,12-,13-/m0/s1
InChIKeyFDGAYMKBMWAPFQ-AVGNSLFASA-N
MW308.40 g/mol
LogP2.71
Rot. Bonds5

About [4-[[(2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl]methylsulfanyl]-3-nitrophenyl]methanol

[4-[[(2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl]methylsulfanyl]-3-nitrophenyl]methanol (PubChem CID 166372106) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is [4-[[(2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl]methylsulfanyl]-3-nitrophenyl]methanol.

Molecular Properties

Compound Name[4-[[(2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl]methylsulfanyl]-3-nitrophenyl]methanol
PubChem CID166372106
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name[4-[[(2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl]methylsulfanyl]-3-nitrophenyl]methanol
SMILESO=[N+]([O-])c1cc(CO)ccc1SC[C@@H]1C[C@@H]2CCC[C@@H]2N1
InChIInChI=1S/C15H20N2O3S/c18-8-10-4-5-15(14(6-10)17(19)20)21-9-12-7-11-2-1-3-13(11)16-12/h4-6,11-13,16,18H,1-3,7-9H2/t11-,12-,13-/m0/s1
InChIKeyFDGAYMKBMWAPFQ-AVGNSLFASA-N
XLogP2.71
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [4-[[(2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl]methylsulfanyl]-3-nitrophenyl]methanol with MolForge

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Related Compounds

[4-(3-methylcyclohexyl)sulfanyl-3-nitrophenyl]methanol
CID 63835691
[4-[methyl-(3-methylcyclohexyl)amino]-3-nitrophenyl]methanol
CID 61446253
2-[4-(hydroxymethyl)-2-nitrophenoxy]cyclopentan-1-ol
CID 60884404
methyl 2-[1-[[4-(hydroxymethyl)-2-nitrophenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107778418
[4-[cyclobutylmethyl(methyl)amino]-3-nitrophenyl]methanol
CID 62860086
[4-[methyl-(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]methanol
CID 28963539
1-[4-(hydroxymethyl)-2-nitrophenyl]ethanone
CID 58723940
[1-[4-(hydroxymethyl)-2-nitrophenyl]pyrrolidin-2-yl]methanol
CID 61411135
3-[[5-(hydroxymethyl)-2-nitroanilino]methyl]cyclohexan-1-ol
CID 133437965
(1S)-1-[3-nitro-4-(oxolan-2-ylmethylsulfanyl)phenyl]ethanol
CID 106496669
[4-(bromomethyl)-3-nitrophenyl]methanol
CID 139934895
[4-[cyclopropylmethyl(methyl)amino]-3-nitrophenyl]methanol
CID 54884212

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl]methylsulfanyl]-3-nitrophenyl]methanol?
The IUPAC name of [4-[[(2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl]methylsulfanyl]-3-nitrophenyl]methanol (CID 166372106) is [4-[[(2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl]methylsulfanyl]-3-nitrophenyl]methanol.
What is the SMILES notation for [4-[[(2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl]methylsulfanyl]-3-nitrophenyl]methanol?
The canonical SMILES for [4-[[(2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl]methylsulfanyl]-3-nitrophenyl]methanol is O=[N+]([O-])c1cc(CO)ccc1SC[C@@H]1C[C@@H]2CCC[C@@H]2N1.
What is the InChIKey of [4-[[(2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl]methylsulfanyl]-3-nitrophenyl]methanol?
The InChIKey is FDGAYMKBMWAPFQ-AVGNSLFASA-N. The full InChI is InChI=1S/C15H20N2O3S/c18-8-10-4-5-15(14(6-10)17(19)20)21-9-12-7-11-2-1-3-13(11)16-12/h4-6,11-13,16,18H,1-3,7-9H2/t11-,12-,13-/m0/s1.
What are the key properties of [4-[[(2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl]methylsulfanyl]-3-nitrophenyl]methanol?
[4-[[(2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl]methylsulfanyl]-3-nitrophenyl]methanol has a molecular weight of 308.40 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl]methylsulfanyl]-3-nitrophenyl]methanol is sourced from PubChem (CID 166372106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).