tert-butyl (2R,5S)-2-(1-acetylpiperidin-3-yl)-5-methylpiperidine-1-carboxylate

C18H32N2O3 — CID 164750456

IUPACtert-butyl (2R,5S)-2-(1-acetylpiperidin-3-yl)-5-methylpiperidine-1-carboxylate
SMILESCC(=O)N1CCCC([C@H]2CC[C@H](C)CN2C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H32N2O3/c1-13-8-9-16(15-7-6-10-19(12-15)14(2)21)20(11-13)17(22)23-18(3,4)5/h13,15-16H,6-12H2,1-5H3/t13-,15?,16+/m0/s1
InChIKeyHNYNJGHMHCLZKV-ZNZOUBGRSA-N
MW324.47 g/mol
LogP3.28
Rot. Bonds1

About tert-butyl (2R,5S)-2-(1-acetylpiperidin-3-yl)-5-methylpiperidine-1-carboxylate

tert-butyl (2R,5S)-2-(1-acetylpiperidin-3-yl)-5-methylpiperidine-1-carboxylate (PubChem CID 164750456) has the molecular formula C18H32N2O3 and a molecular weight of 324.47 g/mol. Its IUPAC name is tert-butyl (2R,5S)-2-(1-acetylpiperidin-3-yl)-5-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5S)-2-(1-acetylpiperidin-3-yl)-5-methylpiperidine-1-carboxylate
PubChem CID164750456
Molecular FormulaC18H32N2O3
Molecular Weight324.47 g/mol
Exact Mass324.24
IUPAC Nametert-butyl (2R,5S)-2-(1-acetylpiperidin-3-yl)-5-methylpiperidine-1-carboxylate
SMILESCC(=O)N1CCCC([C@H]2CC[C@H](C)CN2C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H32N2O3/c1-13-8-9-16(15-7-6-10-19(12-15)14(2)21)20(11-13)17(22)23-18(3,4)5/h13,15-16H,6-12H2,1-5H3/t13-,15?,16+/m0/s1
InChIKeyHNYNJGHMHCLZKV-ZNZOUBGRSA-N
XLogP3.28
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2S)-5-methyl-2-(1-methylpiperidin-3-yl)piperidine-1-carboxylate
CID 175470666
tert-butyl 3-acetyl-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate
CID 126758495
ethane;1-[(3R)-3-methylpiperidin-1-yl]ethanone
CID 176561282
ethane;1-(3-methylpiperidin-1-yl)ethanone
CID 91356589
tert-butyl (4aR,7aR)-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate
CID 155324247
ditert-butyl 2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1,5-dicarboxylate
CID 77134389
tert-butyl (5aR,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepine-1-carboxylate
CID 178143547
tert-butyl 6-amino-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate
CID 83488482
ethane;N-methylmethanamine;1-(3-methylpiperidin-1-yl)ethanone
CID 142926583
tert-butyl (3R)-3-methylpyrrolidine-1-carboxylate
CID 59070240
tert-butyl (2R)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate
CID 101323143
tert-butyl 1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 73171544

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-2-(1-acetylpiperidin-3-yl)-5-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5S)-2-(1-acetylpiperidin-3-yl)-5-methylpiperidine-1-carboxylate (CID 164750456) is tert-butyl (2R,5S)-2-(1-acetylpiperidin-3-yl)-5-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5S)-2-(1-acetylpiperidin-3-yl)-5-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5S)-2-(1-acetylpiperidin-3-yl)-5-methylpiperidine-1-carboxylate is CC(=O)N1CCCC([C@H]2CC[C@H](C)CN2C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (2R,5S)-2-(1-acetylpiperidin-3-yl)-5-methylpiperidine-1-carboxylate?
The InChIKey is HNYNJGHMHCLZKV-ZNZOUBGRSA-N. The full InChI is InChI=1S/C18H32N2O3/c1-13-8-9-16(15-7-6-10-19(12-15)14(2)21)20(11-13)17(22)23-18(3,4)5/h13,15-16H,6-12H2,1-5H3/t13-,15?,16+/m0/s1.
What are the key properties of tert-butyl (2R,5S)-2-(1-acetylpiperidin-3-yl)-5-methylpiperidine-1-carboxylate?
tert-butyl (2R,5S)-2-(1-acetylpiperidin-3-yl)-5-methylpiperidine-1-carboxylate has a molecular weight of 324.47 g/mol, XLogP of 3.28, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5S)-2-(1-acetylpiperidin-3-yl)-5-methylpiperidine-1-carboxylate is sourced from PubChem (CID 164750456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).