3-[[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]amino]-1-morpholin-4-ylbutan-1-one

C17H28N4O3 — CID 129007161

IUPAC3-[[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]amino]-1-morpholin-4-ylbutan-1-one
SMILESCC(CC(=O)N1CCOCC1)N[C@H]1CCCO[C@@H]1c1cnn(C)c1
InChIInChI=1S/C17H28N4O3/c1-13(10-16(22)21-5-8-23-9-6-21)19-15-4-3-7-24-17(15)14-11-18-20(2)12-14/h11-13,15,17,19H,3-10H2,1-2H3/t13?,15-,17+/m0/s1
InChIKeyJLGFPSPKDOZJEX-BOBJKBKNSA-N
MW336.44 g/mol
LogP0.87
Rot. Bonds5

About 3-[[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]amino]-1-morpholin-4-ylbutan-1-one

3-[[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]amino]-1-morpholin-4-ylbutan-1-one (PubChem CID 129007161) has the molecular formula C17H28N4O3 and a molecular weight of 336.44 g/mol. Its IUPAC name is 3-[[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]amino]-1-morpholin-4-ylbutan-1-one.

Molecular Properties

Compound Name3-[[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]amino]-1-morpholin-4-ylbutan-1-one
PubChem CID129007161
Molecular FormulaC17H28N4O3
Molecular Weight336.44 g/mol
Exact Mass336.22
IUPAC Name3-[[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]amino]-1-morpholin-4-ylbutan-1-one
SMILESCC(CC(=O)N1CCOCC1)N[C@H]1CCCO[C@@H]1c1cnn(C)c1
InChIInChI=1S/C17H28N4O3/c1-13(10-16(22)21-5-8-23-9-6-21)19-15-4-3-7-24-17(15)14-11-18-20(2)12-14/h11-13,15,17,19H,3-10H2,1-2H3/t13?,15-,17+/m0/s1
InChIKeyJLGFPSPKDOZJEX-BOBJKBKNSA-N
XLogP0.87
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]amino]-1-morpholin-4-ylbutan-1-one?
The IUPAC name of 3-[[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]amino]-1-morpholin-4-ylbutan-1-one (CID 129007161) is 3-[[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]amino]-1-morpholin-4-ylbutan-1-one.
What is the SMILES notation for 3-[[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]amino]-1-morpholin-4-ylbutan-1-one?
The canonical SMILES for 3-[[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]amino]-1-morpholin-4-ylbutan-1-one is CC(CC(=O)N1CCOCC1)N[C@H]1CCCO[C@@H]1c1cnn(C)c1.
What is the InChIKey of 3-[[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]amino]-1-morpholin-4-ylbutan-1-one?
The InChIKey is JLGFPSPKDOZJEX-BOBJKBKNSA-N. The full InChI is InChI=1S/C17H28N4O3/c1-13(10-16(22)21-5-8-23-9-6-21)19-15-4-3-7-24-17(15)14-11-18-20(2)12-14/h11-13,15,17,19H,3-10H2,1-2H3/t13?,15-,17+/m0/s1.
What are the key properties of 3-[[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]amino]-1-morpholin-4-ylbutan-1-one?
3-[[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]amino]-1-morpholin-4-ylbutan-1-one has a molecular weight of 336.44 g/mol, XLogP of 0.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R,3S)-2-(1-methylpyrazol-4-yl)oxan-3-yl]amino]-1-morpholin-4-ylbutan-1-one is sourced from PubChem (CID 129007161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).