[2-oxo-2-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl] 6-nitro-1,3-benzodioxole-5-carboxylate

C20H24N2O7 — CID 98284682

IUPAC[2-oxo-2-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl] 6-nitro-1,3-benzodioxole-5-carboxylate
SMILESCC1(C)[C@H]2CC[C@@]1(C)[C@H](NC(=O)COC(=O)c1cc3c(cc1[N+](=O)[O-])OCO3)C2
InChIInChI=1S/C20H24N2O7/c1-19(2)11-4-5-20(19,3)16(6-11)21-17(23)9-27-18(24)12-7-14-15(29-10-28-14)8-13(12)22(25)26/h7-8,11,16H,4-6,9-10H2,1-3H3,(H,21,23)/t11-,16+,20-/m0/s1
InChIKeyXZMFSGAQVLGXAZ-RBOBLBHYSA-N
MW404.42 g/mol
LogP2.81
Rot. Bonds5

About [2-oxo-2-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl] 6-nitro-1,3-benzodioxole-5-carboxylate

[2-oxo-2-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl] 6-nitro-1,3-benzodioxole-5-carboxylate (PubChem CID 98284682) has the molecular formula C20H24N2O7 and a molecular weight of 404.42 g/mol. Its IUPAC name is [2-oxo-2-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl] 6-nitro-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl] 6-nitro-1,3-benzodioxole-5-carboxylate
PubChem CID98284682
Molecular FormulaC20H24N2O7
Molecular Weight404.42 g/mol
Exact Mass404.16
IUPAC Name[2-oxo-2-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl] 6-nitro-1,3-benzodioxole-5-carboxylate
SMILESCC1(C)[C@H]2CC[C@@]1(C)[C@H](NC(=O)COC(=O)c1cc3c(cc1[N+](=O)[O-])OCO3)C2
InChIInChI=1S/C20H24N2O7/c1-19(2)11-4-5-20(19,3)16(6-11)21-17(23)9-27-18(24)12-7-14-15(29-10-28-14)8-13(12)22(25)26/h7-8,11,16H,4-6,9-10H2,1-3H3,(H,21,23)/t11-,16+,20-/m0/s1
InChIKeyXZMFSGAQVLGXAZ-RBOBLBHYSA-N
XLogP2.81
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-oxo-2-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl] 6-nitro-1,3-benzodioxole-5-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

[2-(cyclohexylamino)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate
CID 18193939
[2-[di(propan-2-yl)amino]-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate
CID 18193992
4,5-difluoro-2-nitro-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzamide
CID 75417753
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 6-nitro-1,3-benzodioxole-5-carboxylate
CID 18193989
[2-(2,6-dimethylanilino)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate
CID 18193907
[2-oxo-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]ethyl] 4-chloro-1H-pyrrole-2-carboxylate
CID 18101019
[2-(2,6-difluoroanilino)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate
CID 18193920
[2-(1-adamantylamino)-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 7523196
[2-oxo-2-(2-phenylethylamino)ethyl] 6-nitro-1,3-benzodioxole-5-carboxylate
CID 18193936
[2-(2-methylsulfanylanilino)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate
CID 18193937
[2-(2-methoxyanilino)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate
CID 17469326
[2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 55367922

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl] 6-nitro-1,3-benzodioxole-5-carboxylate?
The IUPAC name of [2-oxo-2-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl] 6-nitro-1,3-benzodioxole-5-carboxylate (CID 98284682) is [2-oxo-2-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl] 6-nitro-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [2-oxo-2-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl] 6-nitro-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [2-oxo-2-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl] 6-nitro-1,3-benzodioxole-5-carboxylate is CC1(C)[C@H]2CC[C@@]1(C)[C@H](NC(=O)COC(=O)c1cc3c(cc1[N+](=O)[O-])OCO3)C2.
What is the InChIKey of [2-oxo-2-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl] 6-nitro-1,3-benzodioxole-5-carboxylate?
The InChIKey is XZMFSGAQVLGXAZ-RBOBLBHYSA-N. The full InChI is InChI=1S/C20H24N2O7/c1-19(2)11-4-5-20(19,3)16(6-11)21-17(23)9-27-18(24)12-7-14-15(29-10-28-14)8-13(12)22(25)26/h7-8,11,16H,4-6,9-10H2,1-3H3,(H,21,23)/t11-,16+,20-/m0/s1.
What are the key properties of [2-oxo-2-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl] 6-nitro-1,3-benzodioxole-5-carboxylate?
[2-oxo-2-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl] 6-nitro-1,3-benzodioxole-5-carboxylate has a molecular weight of 404.42 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl] 6-nitro-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 98284682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).