ethyl (1S,2R,3R,6S,7S,8R)-3,6,12,12-tetramethyl-4,5-diazatetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate

C17H28N2O2 — CID 10756080

IUPACethyl (1S,2R,3R,6S,7S,8R)-3,6,12,12-tetramethyl-4,5-diazatetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
SMILESCCOC(=O)N1N[C@@]2(C)[C@H]3[C@@H]4CC[C@@H](C4)[C@H]3[C@]1(C)C2(C)C
InChIInChI=1S/C17H28N2O2/c1-6-21-14(20)19-17(5)13-11-8-7-10(9-11)12(13)16(4,18-19)15(17,2)3/h10-13,18H,6-9H2,1-5H3/t10-,11+,12+,13-,16+,17-/m1/s1
InChIKeyWPKNTURGUIPLFK-PHOOHRJXSA-N
MW292.42 g/mol
LogP3.18
Rot. Bonds1

About ethyl (1S,2R,3R,6S,7S,8R)-3,6,12,12-tetramethyl-4,5-diazatetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate

ethyl (1S,2R,3R,6S,7S,8R)-3,6,12,12-tetramethyl-4,5-diazatetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate (PubChem CID 10756080) has the molecular formula C17H28N2O2 and a molecular weight of 292.42 g/mol. Its IUPAC name is ethyl (1S,2R,3R,6S,7S,8R)-3,6,12,12-tetramethyl-4,5-diazatetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2R,3R,6S,7S,8R)-3,6,12,12-tetramethyl-4,5-diazatetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
PubChem CID10756080
Molecular FormulaC17H28N2O2
Molecular Weight292.42 g/mol
Exact Mass292.22
IUPAC Nameethyl (1S,2R,3R,6S,7S,8R)-3,6,12,12-tetramethyl-4,5-diazatetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
SMILESCCOC(=O)N1N[C@@]2(C)[C@H]3[C@@H]4CC[C@@H](C4)[C@H]3[C@]1(C)C2(C)C
InChIInChI=1S/C17H28N2O2/c1-6-21-14(20)19-17(5)13-11-8-7-10(9-11)12(13)16(4,18-19)15(17,2)3/h10-13,18H,6-9H2,1-5H3/t10-,11+,12+,13-,16+,17-/m1/s1
InChIKeyWPKNTURGUIPLFK-PHOOHRJXSA-N
XLogP3.18
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

Analyze ethyl (1S,2R,3R,6S,7S,8R)-3,6,12,12-tetramethyl-4,5-diazatetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate with MolForge

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Related Compounds

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CID 58077966
diethyl (2R,3R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
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ethyl (1R,2R,3S,4R)-3-aminobicyclo[2.2.1]heptane-2-carboxylate
CID 98135731
ethyl (4R)-5-methyl-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 59922428
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CID 10420016
ethyl 2,2,3,3-tetramethylaziridine-1-carboxylate
CID 566706
ethyl 4-(4-ethoxycarbonylcyclohexyl)cyclohexane-1-carboxylate
CID 126501888
(1S,2R,3S,4R)-3-[(Z)-3-chloro-1-ethoxy-1-oxobut-2-en-2-yl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 139258141

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2R,3R,6S,7S,8R)-3,6,12,12-tetramethyl-4,5-diazatetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The IUPAC name of ethyl (1S,2R,3R,6S,7S,8R)-3,6,12,12-tetramethyl-4,5-diazatetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate (CID 10756080) is ethyl (1S,2R,3R,6S,7S,8R)-3,6,12,12-tetramethyl-4,5-diazatetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate.
What is the SMILES notation for ethyl (1S,2R,3R,6S,7S,8R)-3,6,12,12-tetramethyl-4,5-diazatetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The canonical SMILES for ethyl (1S,2R,3R,6S,7S,8R)-3,6,12,12-tetramethyl-4,5-diazatetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate is CCOC(=O)N1N[C@@]2(C)[C@H]3[C@@H]4CC[C@@H](C4)[C@H]3[C@]1(C)C2(C)C.
What is the InChIKey of ethyl (1S,2R,3R,6S,7S,8R)-3,6,12,12-tetramethyl-4,5-diazatetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The InChIKey is WPKNTURGUIPLFK-PHOOHRJXSA-N. The full InChI is InChI=1S/C17H28N2O2/c1-6-21-14(20)19-17(5)13-11-8-7-10(9-11)12(13)16(4,18-19)15(17,2)3/h10-13,18H,6-9H2,1-5H3/t10-,11+,12+,13-,16+,17-/m1/s1.
What are the key properties of ethyl (1S,2R,3R,6S,7S,8R)-3,6,12,12-tetramethyl-4,5-diazatetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
ethyl (1S,2R,3R,6S,7S,8R)-3,6,12,12-tetramethyl-4,5-diazatetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate has a molecular weight of 292.42 g/mol, XLogP of 3.18, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2R,3R,6S,7S,8R)-3,6,12,12-tetramethyl-4,5-diazatetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate is sourced from PubChem (CID 10756080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).