(1R,4R)-1-[(4-nitrophenyl)methyl]-2-oxa-5-azabicyclo[2.2.1]heptane

C12H14N2O3 — CID 125487096

IUPAC(1R,4R)-1-[(4-nitrophenyl)methyl]-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESO=[N+]([O-])c1ccc(C[C@@]23CN[C@@H](CO2)C3)cc1
InChIInChI=1S/C12H14N2O3/c15-14(16)11-3-1-9(2-4-11)5-12-6-10(7-17-12)13-8-12/h1-4,10,13H,5-8H2/t10-,12-/m1/s1
InChIKeyCVXPYUPCMTWDEU-ZYHUDNBSSA-N
MW234.25 g/mol
LogP1.27
Rot. Bonds3

About (1R,4R)-1-[(4-nitrophenyl)methyl]-2-oxa-5-azabicyclo[2.2.1]heptane

(1R,4R)-1-[(4-nitrophenyl)methyl]-2-oxa-5-azabicyclo[2.2.1]heptane (PubChem CID 125487096) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is (1R,4R)-1-[(4-nitrophenyl)methyl]-2-oxa-5-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1R,4R)-1-[(4-nitrophenyl)methyl]-2-oxa-5-azabicyclo[2.2.1]heptane
PubChem CID125487096
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name(1R,4R)-1-[(4-nitrophenyl)methyl]-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESO=[N+]([O-])c1ccc(C[C@@]23CN[C@@H](CO2)C3)cc1
InChIInChI=1S/C12H14N2O3/c15-14(16)11-3-1-9(2-4-11)5-12-6-10(7-17-12)13-8-12/h1-4,10,13H,5-8H2/t10-,12-/m1/s1
InChIKeyCVXPYUPCMTWDEU-ZYHUDNBSSA-N
XLogP1.27
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.27
H-Bond Donors ≤ 51
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-methyl-2-[(4-nitrophenyl)methyl]-1,3-dioxolane
CID 14086865
(2S)-2-[(4-nitrophenyl)methyl]aziridine
CID 89033647
4,4-dimethyl-1-[(4-nitrophenyl)methyl]cyclohexan-1-amine
CID 65420529
3-methyl-1-[(4-nitrophenyl)methyl]cyclopentan-1-amine
CID 65420076
2-oxa-5-azabicyclo[2.2.1]heptan-1-ylmethanol;hydrochloride
CID 155892704
2-[(4-nitrophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
CID 65421392
1-[(4-nitrophenyl)methyl]-4-propan-2-ylcyclohexan-1-amine
CID 65421598
(2S)-2-[(4-nitrophenyl)methyl]azetidine
CID 118903404
2-[(4-nitrophenyl)methyl]-1,3-dihydroinden-2-amine
CID 65421595
2-[(4-nitrophenyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
CID 65395644
1-[2-[(4-nitrophenyl)methyl]-1,3-dioxolan-2-yl]pyridin-1-ium
CID 22355119
1,8-bis[(4-nitrophenyl)methyl]-3,6-diazatricyclo[4.3.1.13,8]undecan-9-one
CID 547088

Frequently Asked Questions

What is the IUPAC name of (1R,4R)-1-[(4-nitrophenyl)methyl]-2-oxa-5-azabicyclo[2.2.1]heptane?
The IUPAC name of (1R,4R)-1-[(4-nitrophenyl)methyl]-2-oxa-5-azabicyclo[2.2.1]heptane (CID 125487096) is (1R,4R)-1-[(4-nitrophenyl)methyl]-2-oxa-5-azabicyclo[2.2.1]heptane.
What is the SMILES notation for (1R,4R)-1-[(4-nitrophenyl)methyl]-2-oxa-5-azabicyclo[2.2.1]heptane?
The canonical SMILES for (1R,4R)-1-[(4-nitrophenyl)methyl]-2-oxa-5-azabicyclo[2.2.1]heptane is O=[N+]([O-])c1ccc(C[C@@]23CN[C@@H](CO2)C3)cc1.
What is the InChIKey of (1R,4R)-1-[(4-nitrophenyl)methyl]-2-oxa-5-azabicyclo[2.2.1]heptane?
The InChIKey is CVXPYUPCMTWDEU-ZYHUDNBSSA-N. The full InChI is InChI=1S/C12H14N2O3/c15-14(16)11-3-1-9(2-4-11)5-12-6-10(7-17-12)13-8-12/h1-4,10,13H,5-8H2/t10-,12-/m1/s1.
What are the key properties of (1R,4R)-1-[(4-nitrophenyl)methyl]-2-oxa-5-azabicyclo[2.2.1]heptane?
(1R,4R)-1-[(4-nitrophenyl)methyl]-2-oxa-5-azabicyclo[2.2.1]heptane has a molecular weight of 234.25 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R)-1-[(4-nitrophenyl)methyl]-2-oxa-5-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 125487096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).