[(2R,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] (3S)-1-butanoylpiperidine-3-carboxylate

C20H33NO3 — CID 99804222

IUPAC[(2R,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] (3S)-1-butanoylpiperidine-3-carboxylate
SMILESCCCC(=O)N1CCC[C@H](C(=O)O[C@@H]2CC[C@@H]3CCCC[C@@H]3C2)C1
InChIInChI=1S/C20H33NO3/c1-2-6-19(22)21-12-5-9-17(14-21)20(23)24-18-11-10-15-7-3-4-8-16(15)13-18/h15-18H,2-14H2,1H3/t15-,16+,17-,18+/m0/s1
InChIKeyAOBBONYGRHHJMK-XWTMOSNGSA-N
MW335.49 g/mol
LogP3.93
Rot. Bonds4

About [(2R,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] (3S)-1-butanoylpiperidine-3-carboxylate

[(2R,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] (3S)-1-butanoylpiperidine-3-carboxylate (PubChem CID 99804222) has the molecular formula C20H33NO3 and a molecular weight of 335.49 g/mol. Its IUPAC name is [(2R,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] (3S)-1-butanoylpiperidine-3-carboxylate.

Molecular Properties

Compound Name[(2R,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] (3S)-1-butanoylpiperidine-3-carboxylate
PubChem CID99804222
Molecular FormulaC20H33NO3
Molecular Weight335.49 g/mol
Exact Mass335.25
IUPAC Name[(2R,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] (3S)-1-butanoylpiperidine-3-carboxylate
SMILESCCCC(=O)N1CCC[C@H](C(=O)O[C@@H]2CC[C@@H]3CCCC[C@@H]3C2)C1
InChIInChI=1S/C20H33NO3/c1-2-6-19(22)21-12-5-9-17(14-21)20(23)24-18-11-10-15-7-3-4-8-16(15)13-18/h15-18H,2-14H2,1H3/t15-,16+,17-,18+/m0/s1
InChIKeyAOBBONYGRHHJMK-XWTMOSNGSA-N
XLogP3.93
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.49
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(2R,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] (3S)-1-butanoylpiperidine-3-carboxylate with MolForge

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Related Compounds

ethyl (3S)-1-nonanoylpiperidine-3-carboxylate
CID 81338255
1-decanoylpiperidine-3-carboperoxoic acid
CID 19094881
methyl 1-octadecanoylpiperidine-3-carboxylate
CID 108731341
ethyl 1-hexanoylpiperidine-3-carboxylate
CID 43409441
ethyl (3R)-1-[[(2R,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]carbamoyl]piperidine-3-carboxylate
CID 98786082
ethyl 1-(3-chloropropanoyl)piperidine-3-carboxylate
CID 24700551
ethyl 1-(3-propoxypropanoyl)piperidine-3-carboxylate
CID 62716842
[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 1-butanoylpiperidine-3-carboxylate
CID 166192674
methyl 1-(3-cyclopentylpropanoyl)piperidine-3-carboxylate
CID 78919049
ethyl (3R)-1-pent-4-enoylpiperidine-3-carboxylate
CID 81344595
1-[3-[4-(cyclohexylmethyl)-1,4-diazepane-1-carbonyl]piperidin-1-yl]butan-1-one
CID 55955082
4-(3-methoxycarbonylpiperidin-1-yl)-4-oxobutanoic acid
CID 110465779

Frequently Asked Questions

What is the IUPAC name of [(2R,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] (3S)-1-butanoylpiperidine-3-carboxylate?
The IUPAC name of [(2R,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] (3S)-1-butanoylpiperidine-3-carboxylate (CID 99804222) is [(2R,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] (3S)-1-butanoylpiperidine-3-carboxylate.
What is the SMILES notation for [(2R,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] (3S)-1-butanoylpiperidine-3-carboxylate?
The canonical SMILES for [(2R,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] (3S)-1-butanoylpiperidine-3-carboxylate is CCCC(=O)N1CCC[C@H](C(=O)O[C@@H]2CC[C@@H]3CCCC[C@@H]3C2)C1.
What is the InChIKey of [(2R,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] (3S)-1-butanoylpiperidine-3-carboxylate?
The InChIKey is AOBBONYGRHHJMK-XWTMOSNGSA-N. The full InChI is InChI=1S/C20H33NO3/c1-2-6-19(22)21-12-5-9-17(14-21)20(23)24-18-11-10-15-7-3-4-8-16(15)13-18/h15-18H,2-14H2,1H3/t15-,16+,17-,18+/m0/s1.
What are the key properties of [(2R,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] (3S)-1-butanoylpiperidine-3-carboxylate?
[(2R,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] (3S)-1-butanoylpiperidine-3-carboxylate has a molecular weight of 335.49 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] (3S)-1-butanoylpiperidine-3-carboxylate is sourced from PubChem (CID 99804222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).