1-O-tert-butyl 3-O-ethyl (3R,4S)-4-(1-methylpyrazol-4-yl)piperidine-1,3-dicarboxylate

C17H27N3O4 — CID 158458084

IUPAC1-O-tert-butyl 3-O-ethyl (3R,4S)-4-(1-methylpyrazol-4-yl)piperidine-1,3-dicarboxylate
SMILESCCOC(=O)[C@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1c1cnn(C)c1
InChIInChI=1S/C17H27N3O4/c1-6-23-15(21)14-11-20(16(22)24-17(2,3)4)8-7-13(14)12-9-18-19(5)10-12/h9-10,13-14H,6-8,11H2,1-5H3/t13-,14+/m1/s1
InChIKeyYSOPCNXNNGPTHC-KGLIPLIRSA-N
MW337.42 g/mol
LogP2.32
Rot. Bonds3

About 1-O-tert-butyl 3-O-ethyl (3R,4S)-4-(1-methylpyrazol-4-yl)piperidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-ethyl (3R,4S)-4-(1-methylpyrazol-4-yl)piperidine-1,3-dicarboxylate (PubChem CID 158458084) has the molecular formula C17H27N3O4 and a molecular weight of 337.42 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-ethyl (3R,4S)-4-(1-methylpyrazol-4-yl)piperidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-ethyl (3R,4S)-4-(1-methylpyrazol-4-yl)piperidine-1,3-dicarboxylate
PubChem CID158458084
Molecular FormulaC17H27N3O4
Molecular Weight337.42 g/mol
Exact Mass337.20
IUPAC Name1-O-tert-butyl 3-O-ethyl (3R,4S)-4-(1-methylpyrazol-4-yl)piperidine-1,3-dicarboxylate
SMILESCCOC(=O)[C@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1c1cnn(C)c1
InChIInChI=1S/C17H27N3O4/c1-6-23-15(21)14-11-20(16(22)24-17(2,3)4)8-7-13(14)12-9-18-19(5)10-12/h9-10,13-14H,6-8,11H2,1-5H3/t13-,14+/m1/s1
InChIKeyYSOPCNXNNGPTHC-KGLIPLIRSA-N
XLogP2.32
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-O-tert-butyl 3-O-ethyl (3R,4S)-4-(1-methylpyrazol-4-yl)piperidine-1,3-dicarboxylate with MolForge

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Related Compounds

1-O-tert-butyl 4-O-ethyl 3-[1-(difluoromethyl)pyrazol-4-yl]piperidine-1,4-dicarboxylate
CID 146402146
1-O-tert-butyl 3-O-ethyl (3R,4S)-4-(4-phenylphenyl)piperidine-1,3-dicarboxylate
CID 68542237
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 (3S,4R)-4-hydroxypiperidine-1,3-dicarboxylate
CID 10492484
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 (3S,4R)-4-(1,2,3-trimethyl-6-oxo-4-pyridinyl)piperidine-1,3-dicarboxylate
CID 131732032
1-O-tert-butyl 3-O-ethyl (3R,4S)-4-(1,2,3-trimethyl-6-oxo-4-pyridinyl)piperidine-1,3-dicarboxylate
CID 67062175
1-O-tert-butyl 3-O,4-O-diethyl (3S)-pyrrolidine-1,3,4-tricarboxylate
CID 91654881
1-O-tert-butyl 4-O-ethyl (3S,4R)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]piperidine-1,4-dicarboxylate
CID 170286654
1-O-tert-butyl 3-O-ethyl (3R,4S)-4-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2,4-triazol-3-yl]piperidine-1,3-dicarboxylate
CID 121340265
1-O-tert-butyl 4-O-ethyl 3-methoxypiperidine-1,4-dicarboxylate
CID 67333652
tert-butyl 3-(1-methylpyrazol-4-yl)-4-oxopiperidine-1-carboxylate
CID 166561621

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-ethyl (3R,4S)-4-(1-methylpyrazol-4-yl)piperidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-ethyl (3R,4S)-4-(1-methylpyrazol-4-yl)piperidine-1,3-dicarboxylate (CID 158458084) is 1-O-tert-butyl 3-O-ethyl (3R,4S)-4-(1-methylpyrazol-4-yl)piperidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-ethyl (3R,4S)-4-(1-methylpyrazol-4-yl)piperidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-ethyl (3R,4S)-4-(1-methylpyrazol-4-yl)piperidine-1,3-dicarboxylate is CCOC(=O)[C@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1c1cnn(C)c1.
What is the InChIKey of 1-O-tert-butyl 3-O-ethyl (3R,4S)-4-(1-methylpyrazol-4-yl)piperidine-1,3-dicarboxylate?
The InChIKey is YSOPCNXNNGPTHC-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H27N3O4/c1-6-23-15(21)14-11-20(16(22)24-17(2,3)4)8-7-13(14)12-9-18-19(5)10-12/h9-10,13-14H,6-8,11H2,1-5H3/t13-,14+/m1/s1.
What are the key properties of 1-O-tert-butyl 3-O-ethyl (3R,4S)-4-(1-methylpyrazol-4-yl)piperidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-ethyl (3R,4S)-4-(1-methylpyrazol-4-yl)piperidine-1,3-dicarboxylate has a molecular weight of 337.42 g/mol, XLogP of 2.32, 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-methylpyrazol-4-yl)piperidine-1,3-dicarboxylate is sourced from PubChem (CID 158458084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).