ethyl (3S,4R)-3-(2-propan-2-ylpyrazol-3-yl)oxane-4-carboxylate

C14H22N2O3 — CID 90444162

IUPACethyl (3S,4R)-3-(2-propan-2-ylpyrazol-3-yl)oxane-4-carboxylate
SMILESCCOC(=O)[C@@H]1CCOC[C@@H]1c1ccnn1C(C)C
InChIInChI=1S/C14H22N2O3/c1-4-19-14(17)11-6-8-18-9-12(11)13-5-7-15-16(13)10(2)3/h5,7,10-12H,4,6,8-9H2,1-3H3/t11-,12+/m1/s1
InChIKeyPDVLWWAOPOAJLQ-NEPJUHHUSA-N
MW266.34 g/mol
LogP2.15
Rot. Bonds4

About ethyl (3S,4R)-3-(2-propan-2-ylpyrazol-3-yl)oxane-4-carboxylate

ethyl (3S,4R)-3-(2-propan-2-ylpyrazol-3-yl)oxane-4-carboxylate (PubChem CID 90444162) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is ethyl (3S,4R)-3-(2-propan-2-ylpyrazol-3-yl)oxane-4-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4R)-3-(2-propan-2-ylpyrazol-3-yl)oxane-4-carboxylate
PubChem CID90444162
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Nameethyl (3S,4R)-3-(2-propan-2-ylpyrazol-3-yl)oxane-4-carboxylate
SMILESCCOC(=O)[C@@H]1CCOC[C@@H]1c1ccnn1C(C)C
InChIInChI=1S/C14H22N2O3/c1-4-19-14(17)11-6-8-18-9-12(11)13-5-7-15-16(13)10(2)3/h5,7,10-12H,4,6,8-9H2,1-3H3/t11-,12+/m1/s1
InChIKeyPDVLWWAOPOAJLQ-NEPJUHHUSA-N
XLogP2.15
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4R)-3-(2-propan-2-ylpyrazol-3-yl)oxane-4-carboxylate?
The IUPAC name of ethyl (3S,4R)-3-(2-propan-2-ylpyrazol-3-yl)oxane-4-carboxylate (CID 90444162) is ethyl (3S,4R)-3-(2-propan-2-ylpyrazol-3-yl)oxane-4-carboxylate.
What is the SMILES notation for ethyl (3S,4R)-3-(2-propan-2-ylpyrazol-3-yl)oxane-4-carboxylate?
The canonical SMILES for ethyl (3S,4R)-3-(2-propan-2-ylpyrazol-3-yl)oxane-4-carboxylate is CCOC(=O)[C@@H]1CCOC[C@@H]1c1ccnn1C(C)C.
What is the InChIKey of ethyl (3S,4R)-3-(2-propan-2-ylpyrazol-3-yl)oxane-4-carboxylate?
The InChIKey is PDVLWWAOPOAJLQ-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H22N2O3/c1-4-19-14(17)11-6-8-18-9-12(11)13-5-7-15-16(13)10(2)3/h5,7,10-12H,4,6,8-9H2,1-3H3/t11-,12+/m1/s1.
What are the key properties of ethyl (3S,4R)-3-(2-propan-2-ylpyrazol-3-yl)oxane-4-carboxylate?
ethyl (3S,4R)-3-(2-propan-2-ylpyrazol-3-yl)oxane-4-carboxylate has a molecular weight of 266.34 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4R)-3-(2-propan-2-ylpyrazol-3-yl)oxane-4-carboxylate is sourced from PubChem (CID 90444162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).