(1R)-1-[4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-3-nitrophenyl]ethanol

C15H20N2O4 — CID 63372647

IUPAC(1R)-1-[4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-3-nitrophenyl]ethanol
SMILESC[C@@H](O)c1ccc(N2CCOC3CCCC32)c([N+](=O)[O-])c1
InChIInChI=1S/C15H20N2O4/c1-10(18)11-5-6-12(14(9-11)17(19)20)16-7-8-21-15-4-2-3-13(15)16/h5-6,9-10,13,15,18H,2-4,7-8H2,1H3/t10-,13?,15?/m1/s1
InChIKeyFWMXQFWQROXBQP-ZZJLNTIPSA-N
MW292.33 g/mol
LogP2.41
Rot. Bonds3

About (1R)-1-[4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-3-nitrophenyl]ethanol

(1R)-1-[4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-3-nitrophenyl]ethanol (PubChem CID 63372647) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is (1R)-1-[4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-3-nitrophenyl]ethanol.

Molecular Properties

Compound Name(1R)-1-[4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-3-nitrophenyl]ethanol
PubChem CID63372647
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Name(1R)-1-[4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-3-nitrophenyl]ethanol
SMILESC[C@@H](O)c1ccc(N2CCOC3CCCC32)c([N+](=O)[O-])c1
InChIInChI=1S/C15H20N2O4/c1-10(18)11-5-6-12(14(9-11)17(19)20)16-7-8-21-15-4-2-3-13(15)16/h5-6,9-10,13,15,18H,2-4,7-8H2,1H3/t10-,13?,15?/m1/s1
InChIKeyFWMXQFWQROXBQP-ZZJLNTIPSA-N
XLogP2.41
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-3-nitrophenyl]ethanol?
The IUPAC name of (1R)-1-[4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-3-nitrophenyl]ethanol (CID 63372647) is (1R)-1-[4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-3-nitrophenyl]ethanol.
What is the SMILES notation for (1R)-1-[4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-3-nitrophenyl]ethanol?
The canonical SMILES for (1R)-1-[4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-3-nitrophenyl]ethanol is C[C@@H](O)c1ccc(N2CCOC3CCCC32)c([N+](=O)[O-])c1.
What is the InChIKey of (1R)-1-[4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-3-nitrophenyl]ethanol?
The InChIKey is FWMXQFWQROXBQP-ZZJLNTIPSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-10(18)11-5-6-12(14(9-11)17(19)20)16-7-8-21-15-4-2-3-13(15)16/h5-6,9-10,13,15,18H,2-4,7-8H2,1H3/t10-,13?,15?/m1/s1.
What are the key properties of (1R)-1-[4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-3-nitrophenyl]ethanol?
(1R)-1-[4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-3-nitrophenyl]ethanol has a molecular weight of 292.33 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-3-nitrophenyl]ethanol is sourced from PubChem (CID 63372647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).