diethyl 3-(1,3-dioxolan-4-yl)-2-[[(4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]pentanedioate

C22H35NO6 — CID 177397757

IUPACdiethyl 3-(1,3-dioxolan-4-yl)-2-[[(4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]pentanedioate
SMILESCCOC(=O)CC(C1COCO1)C(/N=C1\C[C@H]2CCC1(C)C2(C)C)C(=O)OCC
InChIInChI=1S/C22H35NO6/c1-6-27-18(24)11-15(16-12-26-13-29-16)19(20(25)28-7-2)23-17-10-14-8-9-22(17,5)21(14,3)4/h14-16,19H,6-13H2,1-5H3/b23-17+/t14-,15?,16?,19?,22?/m1/s1
InChIKeyOKBSSKAQILCYDP-YILDEKQOSA-N
MW409.52 g/mol
LogP3.15
Rot. Bonds8

About diethyl 3-(1,3-dioxolan-4-yl)-2-[[(4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]pentanedioate

diethyl 3-(1,3-dioxolan-4-yl)-2-[[(4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]pentanedioate (PubChem CID 177397757) has the molecular formula C22H35NO6 and a molecular weight of 409.52 g/mol. Its IUPAC name is diethyl 3-(1,3-dioxolan-4-yl)-2-[[(4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]pentanedioate.

Molecular Properties

Compound Namediethyl 3-(1,3-dioxolan-4-yl)-2-[[(4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]pentanedioate
PubChem CID177397757
Molecular FormulaC22H35NO6
Molecular Weight409.52 g/mol
Exact Mass409.25
IUPAC Namediethyl 3-(1,3-dioxolan-4-yl)-2-[[(4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]pentanedioate
SMILESCCOC(=O)CC(C1COCO1)C(/N=C1\C[C@H]2CCC1(C)C2(C)C)C(=O)OCC
InChIInChI=1S/C22H35NO6/c1-6-27-18(24)11-15(16-12-26-13-29-16)19(20(25)28-7-2)23-17-10-14-8-9-22(17,5)21(14,3)4/h14-16,19H,6-13H2,1-5H3/b23-17+/t14-,15?,16?,19?,22?/m1/s1
InChIKeyOKBSSKAQILCYDP-YILDEKQOSA-N
XLogP3.15
TPSA83.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze diethyl 3-(1,3-dioxolan-4-yl)-2-[[(4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]pentanedioate 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

1-O-ethyl 5-O-methyl (2R,3R)-3-methyl-2-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]pentanedioate
CID 14902530
ethyl 2-[[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetate
CID 101096080
ethyl N-ethoxycarbonyl-N-[(Z)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]carbamate
CID 7173796
ethyl N-[(Z)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]carbamate
CID 9370610
N-[(1S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydroxylamine
CID 45157399
(E)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazine
CID 7813883
(E,1S,4S)-1,7,7-trimethyl-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]bicyclo[2.2.1]heptan-2-imine
CID 124885950
1-(3,5-dimethylmorpholin-4-yl)-3-[(E)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]oxypropan-2-ol
CID 10088525
[(Z)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2-phenoxyacetate
CID 5499782
ethyl 2-[(1R,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]acetate
CID 69021781
N-(4-ethoxyphenyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-imine
CID 170838336
2-chloro-N-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]acetamide
CID 584224

Frequently Asked Questions

What is the IUPAC name of diethyl 3-(1,3-dioxolan-4-yl)-2-[[(4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]pentanedioate?
The IUPAC name of diethyl 3-(1,3-dioxolan-4-yl)-2-[[(4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]pentanedioate (CID 177397757) is diethyl 3-(1,3-dioxolan-4-yl)-2-[[(4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]pentanedioate.
What is the SMILES notation for diethyl 3-(1,3-dioxolan-4-yl)-2-[[(4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]pentanedioate?
The canonical SMILES for diethyl 3-(1,3-dioxolan-4-yl)-2-[[(4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]pentanedioate is CCOC(=O)CC(C1COCO1)C(/N=C1\C[C@H]2CCC1(C)C2(C)C)C(=O)OCC.
What is the InChIKey of diethyl 3-(1,3-dioxolan-4-yl)-2-[[(4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]pentanedioate?
The InChIKey is OKBSSKAQILCYDP-YILDEKQOSA-N. The full InChI is InChI=1S/C22H35NO6/c1-6-27-18(24)11-15(16-12-26-13-29-16)19(20(25)28-7-2)23-17-10-14-8-9-22(17,5)21(14,3)4/h14-16,19H,6-13H2,1-5H3/b23-17+/t14-,15?,16?,19?,22?/m1/s1.
What are the key properties of diethyl 3-(1,3-dioxolan-4-yl)-2-[[(4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]pentanedioate?
diethyl 3-(1,3-dioxolan-4-yl)-2-[[(4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]pentanedioate has a molecular weight of 409.52 g/mol, XLogP of 3.15, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-(1,3-dioxolan-4-yl)-2-[[(4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]pentanedioate is sourced from PubChem (CID 177397757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).