(1R,2S,4R)-N-[(1R)-1-(3-nitrophenyl)propyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide

C16H20N2O4 — CID 129378451

IUPAC(1R,2S,4R)-N-[(1R)-1-(3-nitrophenyl)propyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESCC[C@@H](NC(=O)[C@H]1C[C@H]2CC[C@H]1O2)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H20N2O4/c1-2-14(10-4-3-5-11(8-10)18(20)21)17-16(19)13-9-12-6-7-15(13)22-12/h3-5,8,12-15H,2,6-7,9H2,1H3,(H,17,19)/t12-,13+,14-,15-/m1/s1
InChIKeyWJLBFADXPRTZLG-LXTVHRRPSA-N
MW304.35 g/mol
LogP2.73
Rot. Bonds5

About (1R,2S,4R)-N-[(1R)-1-(3-nitrophenyl)propyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide

(1R,2S,4R)-N-[(1R)-1-(3-nitrophenyl)propyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 129378451) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is (1R,2S,4R)-N-[(1R)-1-(3-nitrophenyl)propyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,4R)-N-[(1R)-1-(3-nitrophenyl)propyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID129378451
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Name(1R,2S,4R)-N-[(1R)-1-(3-nitrophenyl)propyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESCC[C@@H](NC(=O)[C@H]1C[C@H]2CC[C@H]1O2)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H20N2O4/c1-2-14(10-4-3-5-11(8-10)18(20)21)17-16(19)13-9-12-6-7-15(13)22-12/h3-5,8,12-15H,2,6-7,9H2,1H3,(H,17,19)/t12-,13+,14-,15-/m1/s1
InChIKeyWJLBFADXPRTZLG-LXTVHRRPSA-N
XLogP2.73
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 52.73
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'}

Analyze (1R,2S,4R)-N-[(1R)-1-(3-nitrophenyl)propyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide with MolForge

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Related Compounds

4-hydroxy-N-[1-(3-nitrophenyl)propyl]benzamide
CID 11392415
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CID 111795214
1-[(2-hydroxycyclopentyl)methyl]-1-methyl-3-[1-(3-nitrophenyl)propyl]urea
CID 109398812
4-amino-N-[1-(3-nitrophenyl)propyl]butanamide
CID 119342113
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CID 106127516
3-amino-N-[1-(3-nitrophenyl)propyl]-3-phenylpropanamide;hydrochloride
CID 119952385
2-[1-(3-nitrophenyl)propylamino]propanamide
CID 43545307
2-[[1-(3-nitrophenyl)propylamino]methyl]cyclohexan-1-ol
CID 64929433
3-[[1-(3-nitrophenyl)propylamino]methyl]cyclohexan-1-ol
CID 103785906
N-[1-(3-nitrophenyl)propyl]-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119940344
1-(furan-2-yl)-N-[1-(3-nitrophenyl)ethyl]propan-1-amine
CID 62632904

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R)-N-[(1R)-1-(3-nitrophenyl)propyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1R,2S,4R)-N-[(1R)-1-(3-nitrophenyl)propyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (CID 129378451) is (1R,2S,4R)-N-[(1R)-1-(3-nitrophenyl)propyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1R,2S,4R)-N-[(1R)-1-(3-nitrophenyl)propyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1R,2S,4R)-N-[(1R)-1-(3-nitrophenyl)propyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is CC[C@@H](NC(=O)[C@H]1C[C@H]2CC[C@H]1O2)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (1R,2S,4R)-N-[(1R)-1-(3-nitrophenyl)propyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is WJLBFADXPRTZLG-LXTVHRRPSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-2-14(10-4-3-5-11(8-10)18(20)21)17-16(19)13-9-12-6-7-15(13)22-12/h3-5,8,12-15H,2,6-7,9H2,1H3,(H,17,19)/t12-,13+,14-,15-/m1/s1.
What are the key properties of (1R,2S,4R)-N-[(1R)-1-(3-nitrophenyl)propyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
(1R,2S,4R)-N-[(1R)-1-(3-nitrophenyl)propyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 304.35 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R)-N-[(1R)-1-(3-nitrophenyl)propyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 129378451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).