ethyl 1-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-10-carbonyl]piperidine-3-carboxylate

C24H34N2O3 — CID 58123916

IUPACethyl 1-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-10-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)N2CC[C@@]3(C)c4ccccc4C[C@@H]2C3(C)C)C1
InChIInChI=1S/C24H34N2O3/c1-5-29-21(27)18-10-8-13-25(16-18)22(28)26-14-12-24(4)19-11-7-6-9-17(19)15-20(26)23(24,2)3/h6-7,9,11,18,20H,5,8,10,12-16H2,1-4H3/t18?,20-,24+/m1/s1
InChIKeyDLCYWAPSYLMVIU-BTNBVRMJSA-N
MW398.55 g/mol
LogP4.00
Rot. Bonds2

About ethyl 1-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-10-carbonyl]piperidine-3-carboxylate

ethyl 1-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-10-carbonyl]piperidine-3-carboxylate (PubChem CID 58123916) has the molecular formula C24H34N2O3 and a molecular weight of 398.55 g/mol. Its IUPAC name is ethyl 1-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-10-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-10-carbonyl]piperidine-3-carboxylate
PubChem CID58123916
Molecular FormulaC24H34N2O3
Molecular Weight398.55 g/mol
Exact Mass398.26
IUPAC Nameethyl 1-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-10-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)N2CC[C@@]3(C)c4ccccc4C[C@@H]2C3(C)C)C1
InChIInChI=1S/C24H34N2O3/c1-5-29-21(27)18-10-8-13-25(16-18)22(28)26-14-12-24(4)19-11-7-6-9-17(19)15-20(26)23(24,2)3/h6-7,9,11,18,20H,5,8,10,12-16H2,1-4H3/t18?,20-,24+/m1/s1
InChIKeyDLCYWAPSYLMVIU-BTNBVRMJSA-N
XLogP4.00
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 1-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-10-carbonyl]piperidine-3-carboxylate with MolForge

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Related Compounds

N'-amino-1-(6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl)piperidine-3-carboximidamide
CID 143847423
[(1R,9S)-5-methoxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-piperidin-1-ylmethanone
CID 58123559
ethyl 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetyl]piperidine-3-carboxylate
CID 108521887
ethyl (3R)-1-(2-phenylbenzoyl)piperidine-3-carboxylate
CID 39950024
ethyl (3S)-1-(2,6-dimethylbenzoyl)piperidine-3-carboxylate
CID 103783546
ethyl (3S)-1-(2-methylbenzoyl)piperidine-3-carboxylate
CID 81345354
ethyl (3S)-1-(naphthalene-2-carbonyl)piperidine-3-carboxylate
CID 26710230
2-bicyclo[2.2.2]octanyl-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone
CID 70666319
ethyl (3R)-1-(1-methylcyclopentanecarbonyl)piperidine-3-carboxylate
CID 81345163
ethyl (3S)-1-(1-methylcyclopentanecarbonyl)piperidine-3-carboxylate
CID 81344303
tert-butyl 3-[(1S)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]piperidine-1-carboxylate
CID 143893016
ethyl (3S)-1-(2-iodobenzoyl)piperidine-3-carboxylate
CID 1345981

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-10-carbonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-10-carbonyl]piperidine-3-carboxylate (CID 58123916) is ethyl 1-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-10-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-10-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-10-carbonyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)N2CC[C@@]3(C)c4ccccc4C[C@@H]2C3(C)C)C1.
What is the InChIKey of ethyl 1-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-10-carbonyl]piperidine-3-carboxylate?
The InChIKey is DLCYWAPSYLMVIU-BTNBVRMJSA-N. The full InChI is InChI=1S/C24H34N2O3/c1-5-29-21(27)18-10-8-13-25(16-18)22(28)26-14-12-24(4)19-11-7-6-9-17(19)15-20(26)23(24,2)3/h6-7,9,11,18,20H,5,8,10,12-16H2,1-4H3/t18?,20-,24+/m1/s1.
What are the key properties of ethyl 1-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-10-carbonyl]piperidine-3-carboxylate?
ethyl 1-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-10-carbonyl]piperidine-3-carboxylate has a molecular weight of 398.55 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-10-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 58123916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).