1-O-tert-butyl 3-O-ethyl (3R,4S)-4-(1,2,3-trimethyl-6-oxo-4-pyridinyl)piperidine-1,3-dicarboxylate

C21H32N2O5 — CID 67062175

IUPAC1-O-tert-butyl 3-O-ethyl (3R,4S)-4-(1,2,3-trimethyl-6-oxo-4-pyridinyl)piperidine-1,3-dicarboxylate
SMILESCCOC(=O)[C@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1c1cc(=O)n(C)c(C)c1C
InChIInChI=1S/C21H32N2O5/c1-8-27-19(25)17-12-23(20(26)28-21(4,5)6)10-9-15(17)16-11-18(24)22(7)14(3)13(16)2/h11,15,17H,8-10,12H2,1-7H3/t15-,17+/m1/s1
InChIKeyAVLICCVBQLBYTQ-WBVHZDCISA-N
MW392.50 g/mol
LogP2.91
Rot. Bonds3

About 1-O-tert-butyl 3-O-ethyl (3R,4S)-4-(1,2,3-trimethyl-6-oxo-4-pyridinyl)piperidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-ethyl (3R,4S)-4-(1,2,3-trimethyl-6-oxo-4-pyridinyl)piperidine-1,3-dicarboxylate (PubChem CID 67062175) has the molecular formula C21H32N2O5 and a molecular weight of 392.50 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-ethyl (3R,4S)-4-(1,2,3-trimethyl-6-oxo-4-pyridinyl)piperidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-ethyl (3R,4S)-4-(1,2,3-trimethyl-6-oxo-4-pyridinyl)piperidine-1,3-dicarboxylate
PubChem CID67062175
Molecular FormulaC21H32N2O5
Molecular Weight392.50 g/mol
Exact Mass392.23
IUPAC Name1-O-tert-butyl 3-O-ethyl (3R,4S)-4-(1,2,3-trimethyl-6-oxo-4-pyridinyl)piperidine-1,3-dicarboxylate
SMILESCCOC(=O)[C@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1c1cc(=O)n(C)c(C)c1C
InChIInChI=1S/C21H32N2O5/c1-8-27-19(25)17-12-23(20(26)28-21(4,5)6)10-9-15(17)16-11-18(24)22(7)14(3)13(16)2/h11,15,17H,8-10,12H2,1-7H3/t15-,17+/m1/s1
InChIKeyAVLICCVBQLBYTQ-WBVHZDCISA-N
XLogP2.91
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-O-tert-butyl 3-O-ethyl (3R,4S)-4-(1,2,3-trimethyl-6-oxo-4-pyridinyl)piperidine-1,3-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

1-O-tert-butyl 3-O-ethyl (3S,4R)-4-(1,2,3-trimethyl-6-oxo-4-pyridinyl)piperidine-1,3-dicarboxylate
CID 131732032
1-O-tert-butyl 3-O-ethyl 4-(1-methyl-2-oxo-4-pyridinyl)piperidine-1,3-dicarboxylate
CID 66895843
1-O-tert-butyl 3-O-ethyl 4-(1-ethyl-2-oxo-4-pyridinyl)piperidine-1,3-dicarboxylate
CID 67062253
1-O-tert-butyl 3-O-ethyl (3R,4S)-4-(1-methylpyrazol-4-yl)piperidine-1,3-dicarboxylate
CID 158458084
1-O-tert-butyl 3-O-ethyl (3S,4R)-4-hydroxypiperidine-1,3-dicarboxylate
CID 10492484
1-O-tert-butyl 3-O-ethyl (3S,4R)-4-(2,3-dimethyl-6-phenylmethoxy-4-pyridinyl)piperidine-1,3-dicarboxylate
CID 131732030
1-O-tert-butyl 3-O-ethyl (3R,4S)-4-(4-phenylphenyl)piperidine-1,3-dicarboxylate
CID 68542237
(3R,4S)-4-(1-methyl-2-oxoquinolin-4-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 67252898
1-O-tert-butyl 3-O,4-O-diethyl (3S)-pyrrolidine-1,3,4-tricarboxylate
CID 91654881
1-O-tert-butyl 3-O-ethyl (3R,4R)-4-(cyclopropylmethylamino)piperidine-1,3-dicarboxylate
CID 129493476
1-O-tert-butyl 3-O-ethyl (3R,4R)-4-(propylamino)piperidine-1,3-dicarboxylate
CID 129493378
1-O-tert-butyl 4-O-ethyl 3-methoxypiperidine-1,4-dicarboxylate
CID 67333652

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-ethyl (3R,4S)-4-(1,2,3-trimethyl-6-oxo-4-pyridinyl)piperidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-ethyl (3R,4S)-4-(1,2,3-trimethyl-6-oxo-4-pyridinyl)piperidine-1,3-dicarboxylate (CID 67062175) is 1-O-tert-butyl 3-O-ethyl (3R,4S)-4-(1,2,3-trimethyl-6-oxo-4-pyridinyl)piperidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-ethyl (3R,4S)-4-(1,2,3-trimethyl-6-oxo-4-pyridinyl)piperidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-ethyl (3R,4S)-4-(1,2,3-trimethyl-6-oxo-4-pyridinyl)piperidine-1,3-dicarboxylate is CCOC(=O)[C@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1c1cc(=O)n(C)c(C)c1C.
What is the InChIKey of 1-O-tert-butyl 3-O-ethyl (3R,4S)-4-(1,2,3-trimethyl-6-oxo-4-pyridinyl)piperidine-1,3-dicarboxylate?
The InChIKey is AVLICCVBQLBYTQ-WBVHZDCISA-N. The full InChI is InChI=1S/C21H32N2O5/c1-8-27-19(25)17-12-23(20(26)28-21(4,5)6)10-9-15(17)16-11-18(24)22(7)14(3)13(16)2/h11,15,17H,8-10,12H2,1-7H3/t15-,17+/m1/s1.
What are the key properties of 1-O-tert-butyl 3-O-ethyl (3R,4S)-4-(1,2,3-trimethyl-6-oxo-4-pyridinyl)piperidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-ethyl (3R,4S)-4-(1,2,3-trimethyl-6-oxo-4-pyridinyl)piperidine-1,3-dicarboxylate has a molecular weight of 392.50 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-ethyl (3R,4S)-4-(1,2,3-trimethyl-6-oxo-4-pyridinyl)piperidine-1,3-dicarboxylate is sourced from PubChem (CID 67062175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).