2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl)-1-(4-nitrophenyl)ethanol

C15H20N2O3 — CID 102894051

IUPAC2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl)-1-(4-nitrophenyl)ethanol
SMILESO=[N+]([O-])c1ccc(C(O)CC2NCC3CCCC32)cc1
InChIInChI=1S/C15H20N2O3/c18-15(10-4-6-12(7-5-10)17(19)20)8-14-13-3-1-2-11(13)9-16-14/h4-7,11,13-16,18H,1-3,8-9H2
InChIKeyOHTJZSRNXQMTLQ-UHFFFAOYSA-N
MW276.34 g/mol
LogP2.41
Rot. Bonds4

About 2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl)-1-(4-nitrophenyl)ethanol

2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl)-1-(4-nitrophenyl)ethanol (PubChem CID 102894051) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl)-1-(4-nitrophenyl)ethanol.

Molecular Properties

Compound Name2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl)-1-(4-nitrophenyl)ethanol
PubChem CID102894051
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl)-1-(4-nitrophenyl)ethanol
SMILESO=[N+]([O-])c1ccc(C(O)CC2NCC3CCCC32)cc1
InChIInChI=1S/C15H20N2O3/c18-15(10-4-6-12(7-5-10)17(19)20)8-14-13-3-1-2-11(13)9-16-14/h4-7,11,13-16,18H,1-3,8-9H2
InChIKeyOHTJZSRNXQMTLQ-UHFFFAOYSA-N
XLogP2.41
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-ethylpiperidin-2-yl)-1-(4-nitrophenyl)ethanol
CID 114426128
N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]cyclobutanecarboxamide
CID 51716100
(3R)-3-hydroxy-3-(4-nitrophenyl)propanal
CID 154717001
(1R)-1,2-bis(4-nitrophenyl)ethanol
CID 7046140
2-[(2-methoxycyclopentyl)amino]-1-(4-nitrophenyl)ethanol
CID 115344969
(4-nitrophenyl)-piperidin-2-ylmethanol
CID 68538159
2-[[2-(hydroxymethyl)cyclopentyl]amino]-1-(4-nitrophenyl)ethanol
CID 106360676
N-[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]cyclopropanecarboxamide
CID 94052165
1-cyclopropyl-2-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]ethanol
CID 115344990
(1R,3S)-1-(4-nitrophenyl)butane-1,3-diol
CID 54753607
3-hydroxy-3-(4-nitrophenyl)propanenitrile
CID 11735665
N-[1-(4-nitrophenyl)ethyl]-N-(pyrrolidin-2-ylmethyl)cyclopropanamine
CID 106599151

Frequently Asked Questions

What is the IUPAC name of 2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl)-1-(4-nitrophenyl)ethanol?
The IUPAC name of 2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl)-1-(4-nitrophenyl)ethanol (CID 102894051) is 2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl)-1-(4-nitrophenyl)ethanol.
What is the SMILES notation for 2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl)-1-(4-nitrophenyl)ethanol?
The canonical SMILES for 2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl)-1-(4-nitrophenyl)ethanol is O=[N+]([O-])c1ccc(C(O)CC2NCC3CCCC32)cc1.
What is the InChIKey of 2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl)-1-(4-nitrophenyl)ethanol?
The InChIKey is OHTJZSRNXQMTLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c18-15(10-4-6-12(7-5-10)17(19)20)8-14-13-3-1-2-11(13)9-16-14/h4-7,11,13-16,18H,1-3,8-9H2.
What are the key properties of 2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl)-1-(4-nitrophenyl)ethanol?
2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl)-1-(4-nitrophenyl)ethanol has a molecular weight of 276.34 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-3-yl)-1-(4-nitrophenyl)ethanol is sourced from PubChem (CID 102894051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).