(4aS,7aS)-4-[2-(4-nitrophenyl)ethyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine

C15H20N2O3 — CID 96549114

IUPAC(4aS,7aS)-4-[2-(4-nitrophenyl)ethyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESO=[N+]([O-])c1ccc(CCN2CCO[C@H]3CCC[C@@H]32)cc1
InChIInChI=1S/C15H20N2O3/c18-17(19)13-6-4-12(5-7-13)8-9-16-10-11-20-15-3-1-2-14(15)16/h4-7,14-15H,1-3,8-11H2/t14-,15-/m0/s1
InChIKeyPLMMGEYDSJMEQH-GJZGRUSLSA-N
MW276.34 g/mol
LogP2.39
Rot. Bonds4

About (4aS,7aS)-4-[2-(4-nitrophenyl)ethyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine

(4aS,7aS)-4-[2-(4-nitrophenyl)ethyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (PubChem CID 96549114) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is (4aS,7aS)-4-[2-(4-nitrophenyl)ethyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.

Molecular Properties

Compound Name(4aS,7aS)-4-[2-(4-nitrophenyl)ethyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
PubChem CID96549114
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name(4aS,7aS)-4-[2-(4-nitrophenyl)ethyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESO=[N+]([O-])c1ccc(CCN2CCO[C@H]3CCC[C@@H]32)cc1
InChIInChI=1S/C15H20N2O3/c18-17(19)13-6-4-12(5-7-13)8-9-16-10-11-20-15-3-1-2-14(15)16/h4-7,14-15H,1-3,8-11H2/t14-,15-/m0/s1
InChIKeyPLMMGEYDSJMEQH-GJZGRUSLSA-N
XLogP2.39
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.39
H-Bond Donors ≤ 50
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-cyclopropyl-1,4-bis[2-(4-nitrophenyl)ethyl]piperazine
CID 86694464
[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-4-nitrophenyl]hydrazine
CID 62245888
[1-[2-(4-nitrophenyl)ethyl]pyrrolidin-2-yl]methanamine;hydrochloride
CID 119926955
3-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-N-(3-nitrophenyl)propanamide
CID 97213879
1-[2-(4-nitrophenyl)ethyl]pyrrolidine
CID 10536901
3-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)ethyl]aniline
CID 65347854
(3R)-1-[2-(4-nitrophenyl)ethyl]piperidin-3-amine
CID 102977402
4-methyl-1-[2-(4-nitrophenyl)ethyl]piperidine-2-carboxylic acid
CID 114426826
2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-N-methyl-6-nitroaniline
CID 107350983
1-[2-(4-nitrophenyl)ethyl]piperidin-4-amine;hydrochloride
CID 119907439
1-[2-(4-nitrophenyl)ethyl]piperidin-3-amine;hydrochloride
CID 119909999
2-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-N-(2-methyl-4-nitrophenyl)acetamide
CID 95899812

Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-4-[2-(4-nitrophenyl)ethyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The IUPAC name of (4aS,7aS)-4-[2-(4-nitrophenyl)ethyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (CID 96549114) is (4aS,7aS)-4-[2-(4-nitrophenyl)ethyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.
What is the SMILES notation for (4aS,7aS)-4-[2-(4-nitrophenyl)ethyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The canonical SMILES for (4aS,7aS)-4-[2-(4-nitrophenyl)ethyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is O=[N+]([O-])c1ccc(CCN2CCO[C@H]3CCC[C@@H]32)cc1.
What is the InChIKey of (4aS,7aS)-4-[2-(4-nitrophenyl)ethyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The InChIKey is PLMMGEYDSJMEQH-GJZGRUSLSA-N. The full InChI is InChI=1S/C15H20N2O3/c18-17(19)13-6-4-12(5-7-13)8-9-16-10-11-20-15-3-1-2-14(15)16/h4-7,14-15H,1-3,8-11H2/t14-,15-/m0/s1.
What are the key properties of (4aS,7aS)-4-[2-(4-nitrophenyl)ethyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
(4aS,7aS)-4-[2-(4-nitrophenyl)ethyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine has a molecular weight of 276.34 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-4-[2-(4-nitrophenyl)ethyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is sourced from PubChem (CID 96549114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).