[(2S)-1-morpholin-4-ylpropan-2-yl] 1-tert-butyl-5-methylpyrazole-4-carboxylate

C16H27N3O3 — CID 97351237

IUPAC[(2S)-1-morpholin-4-ylpropan-2-yl] 1-tert-butyl-5-methylpyrazole-4-carboxylate
SMILESCc1c(C(=O)O[C@@H](C)CN2CCOCC2)cnn1C(C)(C)C
InChIInChI=1S/C16H27N3O3/c1-12(11-18-6-8-21-9-7-18)22-15(20)14-10-17-19(13(14)2)16(3,4)5/h10,12H,6-9,11H2,1-5H3/t12-/m0/s1
InChIKeyKCRSZKXOBUYOBY-LBPRGKRZSA-N
MW309.41 g/mol
LogP1.82
Rot. Bonds4

About [(2S)-1-morpholin-4-ylpropan-2-yl] 1-tert-butyl-5-methylpyrazole-4-carboxylate

[(2S)-1-morpholin-4-ylpropan-2-yl] 1-tert-butyl-5-methylpyrazole-4-carboxylate (PubChem CID 97351237) has the molecular formula C16H27N3O3 and a molecular weight of 309.41 g/mol. Its IUPAC name is [(2S)-1-morpholin-4-ylpropan-2-yl] 1-tert-butyl-5-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[(2S)-1-morpholin-4-ylpropan-2-yl] 1-tert-butyl-5-methylpyrazole-4-carboxylate
PubChem CID97351237
Molecular FormulaC16H27N3O3
Molecular Weight309.41 g/mol
Exact Mass309.21
IUPAC Name[(2S)-1-morpholin-4-ylpropan-2-yl] 1-tert-butyl-5-methylpyrazole-4-carboxylate
SMILESCc1c(C(=O)O[C@@H](C)CN2CCOCC2)cnn1C(C)(C)C
InChIInChI=1S/C16H27N3O3/c1-12(11-18-6-8-21-9-7-18)22-15(20)14-10-17-19(13(14)2)16(3,4)5/h10,12H,6-9,11H2,1-5H3/t12-/m0/s1
InChIKeyKCRSZKXOBUYOBY-LBPRGKRZSA-N
XLogP1.82
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-morpholin-4-ylpropan-2-yl] 1-tert-butyl-5-methylpyrazole-4-carboxylate?
The IUPAC name of [(2S)-1-morpholin-4-ylpropan-2-yl] 1-tert-butyl-5-methylpyrazole-4-carboxylate (CID 97351237) is [(2S)-1-morpholin-4-ylpropan-2-yl] 1-tert-butyl-5-methylpyrazole-4-carboxylate.
What is the SMILES notation for [(2S)-1-morpholin-4-ylpropan-2-yl] 1-tert-butyl-5-methylpyrazole-4-carboxylate?
The canonical SMILES for [(2S)-1-morpholin-4-ylpropan-2-yl] 1-tert-butyl-5-methylpyrazole-4-carboxylate is Cc1c(C(=O)O[C@@H](C)CN2CCOCC2)cnn1C(C)(C)C.
What is the InChIKey of [(2S)-1-morpholin-4-ylpropan-2-yl] 1-tert-butyl-5-methylpyrazole-4-carboxylate?
The InChIKey is KCRSZKXOBUYOBY-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H27N3O3/c1-12(11-18-6-8-21-9-7-18)22-15(20)14-10-17-19(13(14)2)16(3,4)5/h10,12H,6-9,11H2,1-5H3/t12-/m0/s1.
What are the key properties of [(2S)-1-morpholin-4-ylpropan-2-yl] 1-tert-butyl-5-methylpyrazole-4-carboxylate?
[(2S)-1-morpholin-4-ylpropan-2-yl] 1-tert-butyl-5-methylpyrazole-4-carboxylate has a molecular weight of 309.41 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-morpholin-4-ylpropan-2-yl] 1-tert-butyl-5-methylpyrazole-4-carboxylate is sourced from PubChem (CID 97351237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).