(1S,2R,3S,4R)-3-[(4-methyl-3-nitrophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate

C15H13N2O6- — CID 11903017

IUPAC(1S,2R,3S,4R)-3-[(4-methyl-3-nitrophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCc1ccc(NC(=O)[C@H]2[C@@H](C(=O)[O-])[C@@H]3C=C[C@H]2O3)cc1[N+](=O)[O-]
InChIInChI=1S/C15H14N2O6/c1-7-2-3-8(6-9(7)17(21)22)16-14(18)12-10-4-5-11(23-10)13(12)15(19)20/h2-6,10-13H,1H3,(H,16,18)(H,19,20)/p-1/t10-,11+,12-,13+/m1/s1
InChIKeyMGXPBFSXDVZTQW-XQHKEYJVSA-M
MW317.28 g/mol
LogP0.16
Rot. Bonds4

About (1S,2R,3S,4R)-3-[(4-methyl-3-nitrophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate

(1S,2R,3S,4R)-3-[(4-methyl-3-nitrophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 11903017) has the molecular formula C15H13N2O6- and a molecular weight of 317.28 g/mol. Its IUPAC name is (1S,2R,3S,4R)-3-[(4-methyl-3-nitrophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name(1S,2R,3S,4R)-3-[(4-methyl-3-nitrophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID11903017
Molecular FormulaC15H13N2O6-
Molecular Weight317.28 g/mol
Exact Mass317.08
IUPAC Name(1S,2R,3S,4R)-3-[(4-methyl-3-nitrophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCc1ccc(NC(=O)[C@H]2[C@@H](C(=O)[O-])[C@@H]3C=C[C@H]2O3)cc1[N+](=O)[O-]
InChIInChI=1S/C15H14N2O6/c1-7-2-3-8(6-9(7)17(21)22)16-14(18)12-10-4-5-11(23-10)13(12)15(19)20/h2-6,10-13H,1H3,(H,16,18)(H,19,20)/p-1/t10-,11+,12-,13+/m1/s1
InChIKeyMGXPBFSXDVZTQW-XQHKEYJVSA-M
XLogP0.16
TPSA121.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.28
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,2R,3S,4R)-3-[(4-methyl-3-nitrophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,2R,3S,4S)-3-[(4-fluoro-3-nitrophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98123537
(1R,2R,3S,4S)-3-[(4-fluoro-3-nitrophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 18390161
(1R,2R,3S,4S)-3-[(3-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 18555574
4-amino-N-(4-methyl-3-nitrophenyl)cyclopent-2-ene-1-carboxamide
CID 79211476
(1S,2R,3S,4R)-3-[(3-methylsulfanylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11890795
(1S,2R,3S,4R)-3-[(3,5-dichlorophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11879385
(1S,2R,3R,4R)-3-[(4-sulfamoylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11903133
N-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 78981663
2-methyl-N-(4-methyl-3-nitrophenyl)pyrrolidine-3-carboxamide
CID 79382754
3-methyl-N-(4-methyl-3-nitrophenyl)pyrrolidine-2-carboxamide
CID 102777058
(1R,2R,3R,4S)-3-[(3,4-dimethylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 18557979
4-acetamido-N-(4-methyl-3-nitrophenyl)benzamide
CID 78783914

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4R)-3-[(4-methyl-3-nitrophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of (1S,2R,3S,4R)-3-[(4-methyl-3-nitrophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 11903017) is (1S,2R,3S,4R)-3-[(4-methyl-3-nitrophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for (1S,2R,3S,4R)-3-[(4-methyl-3-nitrophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for (1S,2R,3S,4R)-3-[(4-methyl-3-nitrophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is Cc1ccc(NC(=O)[C@H]2[C@@H](C(=O)[O-])[C@@H]3C=C[C@H]2O3)cc1[N+](=O)[O-].
What is the InChIKey of (1S,2R,3S,4R)-3-[(4-methyl-3-nitrophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is MGXPBFSXDVZTQW-XQHKEYJVSA-M. The full InChI is InChI=1S/C15H14N2O6/c1-7-2-3-8(6-9(7)17(21)22)16-14(18)12-10-4-5-11(23-10)13(12)15(19)20/h2-6,10-13H,1H3,(H,16,18)(H,19,20)/p-1/t10-,11+,12-,13+/m1/s1.
What are the key properties of (1S,2R,3S,4R)-3-[(4-methyl-3-nitrophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
(1S,2R,3S,4R)-3-[(4-methyl-3-nitrophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 317.28 g/mol, XLogP of 0.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4R)-3-[(4-methyl-3-nitrophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 11903017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).