tert-butyl (3R,4S)-3-ethyl-2-oxo-4-piperidin-1-ylpiperidine-1-carboxylate

C17H30N2O3 — CID 73056648

IUPACtert-butyl (3R,4S)-3-ethyl-2-oxo-4-piperidin-1-ylpiperidine-1-carboxylate
SMILESCC[C@H]1C(=O)N(C(=O)OC(C)(C)C)CC[C@@H]1N1CCCCC1
InChIInChI=1S/C17H30N2O3/c1-5-13-14(18-10-7-6-8-11-18)9-12-19(15(13)20)16(21)22-17(2,3)4/h13-14H,5-12H2,1-4H3/t13-,14+/m1/s1
InChIKeyWBQQMESFBRDEAM-KGLIPLIRSA-N
MW310.44 g/mol
LogP3.03
Rot. Bonds2

About tert-butyl (3R,4S)-3-ethyl-2-oxo-4-piperidin-1-ylpiperidine-1-carboxylate

tert-butyl (3R,4S)-3-ethyl-2-oxo-4-piperidin-1-ylpiperidine-1-carboxylate (PubChem CID 73056648) has the molecular formula C17H30N2O3 and a molecular weight of 310.44 g/mol. Its IUPAC name is tert-butyl (3R,4S)-3-ethyl-2-oxo-4-piperidin-1-ylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-3-ethyl-2-oxo-4-piperidin-1-ylpiperidine-1-carboxylate
PubChem CID73056648
Molecular FormulaC17H30N2O3
Molecular Weight310.44 g/mol
Exact Mass310.23
IUPAC Nametert-butyl (3R,4S)-3-ethyl-2-oxo-4-piperidin-1-ylpiperidine-1-carboxylate
SMILESCC[C@H]1C(=O)N(C(=O)OC(C)(C)C)CC[C@@H]1N1CCCCC1
InChIInChI=1S/C17H30N2O3/c1-5-13-14(18-10-7-6-8-11-18)9-12-19(15(13)20)16(21)22-17(2,3)4/h13-14H,5-12H2,1-4H3/t13-,14+/m1/s1
InChIKeyWBQQMESFBRDEAM-KGLIPLIRSA-N
XLogP3.03
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-piperidin-1-ylpyrrolidine-2-carboxylic acid
CID 118088657
tert-butyl 3-iodo-2-oxopyrrolidine-1-carboxylate
CID 156755217
1-O-tert-butyl 3-O-ethyl (3S)-2-oxopyrrolidine-1,3-dicarboxylate
CID 92980910
tert-butyl 3-methyl-2-oxopiperidine-1-carboxylate
CID 10846260
tert-butyl 3-cyclopentyloxy-2-oxopyrrolidine-1-carboxylate
CID 164903673
tert-butyl 3-bromo-2-oxopiperidine-1-carboxylate
CID 86276594
tert-butyl (3R)-3-amino-2-oxopiperidine-1-carboxylate
CID 131152423
tert-butyl 3-(2-cyclopropyl-2-oxoethyl)-2,4-dioxopiperidine-1-carboxylate
CID 101043281
tert-butyl 2-oxo-5-propylazepane-1-carboxylate
CID 25116621
tert-butyl 4-oxo-3-propylpiperidine-1-carboxylate
CID 57376569
tert-butyl 2-(propylamino)piperidine-1-carboxylate
CID 141154909
tert-butyl 3-(1-hydroxypropyl)-2-oxopyrrolidine-1-carboxylate;tert-butyl N-methylcarbamate
CID 164562110

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-3-ethyl-2-oxo-4-piperidin-1-ylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4S)-3-ethyl-2-oxo-4-piperidin-1-ylpiperidine-1-carboxylate (CID 73056648) is tert-butyl (3R,4S)-3-ethyl-2-oxo-4-piperidin-1-ylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4S)-3-ethyl-2-oxo-4-piperidin-1-ylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4S)-3-ethyl-2-oxo-4-piperidin-1-ylpiperidine-1-carboxylate is CC[C@H]1C(=O)N(C(=O)OC(C)(C)C)CC[C@@H]1N1CCCCC1.
What is the InChIKey of tert-butyl (3R,4S)-3-ethyl-2-oxo-4-piperidin-1-ylpiperidine-1-carboxylate?
The InChIKey is WBQQMESFBRDEAM-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H30N2O3/c1-5-13-14(18-10-7-6-8-11-18)9-12-19(15(13)20)16(21)22-17(2,3)4/h13-14H,5-12H2,1-4H3/t13-,14+/m1/s1.
What are the key properties of tert-butyl (3R,4S)-3-ethyl-2-oxo-4-piperidin-1-ylpiperidine-1-carboxylate?
tert-butyl (3R,4S)-3-ethyl-2-oxo-4-piperidin-1-ylpiperidine-1-carboxylate has a molecular weight of 310.44 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-3-ethyl-2-oxo-4-piperidin-1-ylpiperidine-1-carboxylate is sourced from PubChem (CID 73056648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).