ethyl (3R)-1-[[(1R,3R,4R,5R,8R,10R,14S)-10,14-dimethyl-6-oxo-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-5-yl]methyl]piperidine-3-carboxylate

C23H35NO5 — CID 124836212

IUPACethyl (3R)-1-[[(1R,3R,4R,5R,8R,10R,14S)-10,14-dimethyl-6-oxo-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-5-yl]methyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)[C@@]45O[C@@H]5[C@H]23)C1
InChIInChI=1S/C23H35NO5/c1-4-27-20(25)15-8-6-10-24(12-15)13-16-18-17(28-21(16)26)11-22(3)9-5-7-14(2)23(22)19(18)29-23/h14-19H,4-13H2,1-3H3/t14-,15+,16-,17+,18+,19+,22+,23-/m0/s1
InChIKeyNNDFFLFUGPXXIM-IHXBAGIXSA-N
MW405.54 g/mol
LogP2.79
Rot. Bonds4

About ethyl (3R)-1-[[(1R,3R,4R,5R,8R,10R,14S)-10,14-dimethyl-6-oxo-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-5-yl]methyl]piperidine-3-carboxylate

ethyl (3R)-1-[[(1R,3R,4R,5R,8R,10R,14S)-10,14-dimethyl-6-oxo-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-5-yl]methyl]piperidine-3-carboxylate (PubChem CID 124836212) has the molecular formula C23H35NO5 and a molecular weight of 405.54 g/mol. Its IUPAC name is ethyl (3R)-1-[[(1R,3R,4R,5R,8R,10R,14S)-10,14-dimethyl-6-oxo-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-5-yl]methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[[(1R,3R,4R,5R,8R,10R,14S)-10,14-dimethyl-6-oxo-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-5-yl]methyl]piperidine-3-carboxylate
PubChem CID124836212
Molecular FormulaC23H35NO5
Molecular Weight405.54 g/mol
Exact Mass405.25
IUPAC Nameethyl (3R)-1-[[(1R,3R,4R,5R,8R,10R,14S)-10,14-dimethyl-6-oxo-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-5-yl]methyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)[C@@]45O[C@@H]5[C@H]23)C1
InChIInChI=1S/C23H35NO5/c1-4-27-20(25)15-8-6-10-24(12-15)13-16-18-17(28-21(16)26)11-22(3)9-5-7-14(2)23(22)19(18)29-23/h14-19H,4-13H2,1-3H3/t14-,15+,16-,17+,18+,19+,22+,23-/m0/s1
InChIKeyNNDFFLFUGPXXIM-IHXBAGIXSA-N
XLogP2.79
TPSA68.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze ethyl (3R)-1-[[(1R,3R,4R,5R,8R,10R,14S)-10,14-dimethyl-6-oxo-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-5-yl]methyl]piperidine-3-carboxylate with MolForge

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Related Compounds

(1R,3S,4R,5S,8R,10R,14S)-5-[(3,3-dimethylpiperidin-1-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
CID 6575470
10,14-dimethyl-5-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
CID 4837542
(4R,8R,10R)-10,14-dimethyl-5-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
CID 138391631
(1R,3S,4R,5R,8R,10R,14S)-5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
CID 7078442
(1R,3S,4R,5R,8R,10R,14S)-10,14-dimethyl-5-[[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methyl]-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
CID 98657941
(1S,3S,4S,5S,8R,10S,14R)-5-[[(3R)-4-(4-methoxyphenyl)-3-methylpiperazin-1-yl]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
CID 162990265
5-[(4-benzyl-4-hydroxypiperidin-1-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
CID 4838112
(1S,3S,4S,5R,8R,10S,14R)-5-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
CID 162958271
(1R,3S,4R,5S,8R,10R,14S)-5-[(4-benzhydrylpiperazin-1-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
CID 6574725
(1R,3S,4R,5S,8R,10R,14S)-5-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
CID 40891031
ethyl 1-[(5,8a-dimethyl-2-oxo-3,3a,4,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl)methyl]piperidine-3-carboxylate
CID 5113335
ethyl (3S)-1-[[(3R,3aR,8aR,9aR)-5,8a-dimethyl-2-oxo-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-3-yl]methyl]piperidine-3-carboxylate
CID 98657359

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[[(1R,3R,4R,5R,8R,10R,14S)-10,14-dimethyl-6-oxo-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-5-yl]methyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[[(1R,3R,4R,5R,8R,10R,14S)-10,14-dimethyl-6-oxo-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-5-yl]methyl]piperidine-3-carboxylate (CID 124836212) is ethyl (3R)-1-[[(1R,3R,4R,5R,8R,10R,14S)-10,14-dimethyl-6-oxo-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-5-yl]methyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[[(1R,3R,4R,5R,8R,10R,14S)-10,14-dimethyl-6-oxo-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-5-yl]methyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[[(1R,3R,4R,5R,8R,10R,14S)-10,14-dimethyl-6-oxo-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-5-yl]methyl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)[C@@]45O[C@@H]5[C@H]23)C1.
What is the InChIKey of ethyl (3R)-1-[[(1R,3R,4R,5R,8R,10R,14S)-10,14-dimethyl-6-oxo-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-5-yl]methyl]piperidine-3-carboxylate?
The InChIKey is NNDFFLFUGPXXIM-IHXBAGIXSA-N. The full InChI is InChI=1S/C23H35NO5/c1-4-27-20(25)15-8-6-10-24(12-15)13-16-18-17(28-21(16)26)11-22(3)9-5-7-14(2)23(22)19(18)29-23/h14-19H,4-13H2,1-3H3/t14-,15+,16-,17+,18+,19+,22+,23-/m0/s1.
What are the key properties of ethyl (3R)-1-[[(1R,3R,4R,5R,8R,10R,14S)-10,14-dimethyl-6-oxo-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-5-yl]methyl]piperidine-3-carboxylate?
ethyl (3R)-1-[[(1R,3R,4R,5R,8R,10R,14S)-10,14-dimethyl-6-oxo-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-5-yl]methyl]piperidine-3-carboxylate has a molecular weight of 405.54 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[[(1R,3R,4R,5R,8R,10R,14S)-10,14-dimethyl-6-oxo-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-5-yl]methyl]piperidine-3-carboxylate is sourced from PubChem (CID 124836212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).