(2S)-1-[(3R)-3-[2-(furan-2-yl)-2-oxoethyl]morpholin-4-yl]-2-(1-methylpyrazol-4-yl)propan-1-one

C17H21N3O4 — CID 97244040

IUPAC(2S)-1-[(3R)-3-[2-(furan-2-yl)-2-oxoethyl]morpholin-4-yl]-2-(1-methylpyrazol-4-yl)propan-1-one
SMILESC[C@H](C(=O)N1CCOC[C@H]1CC(=O)c1ccco1)c1cnn(C)c1
InChIInChI=1S/C17H21N3O4/c1-12(13-9-18-19(2)10-13)17(22)20-5-7-23-11-14(20)8-15(21)16-4-3-6-24-16/h3-4,6,9-10,12,14H,5,7-8,11H2,1-2H3/t12-,14+/m0/s1
InChIKeyPXJHOANDHZEBNI-GXTWGEPZSA-N
MW331.37 g/mol
LogP1.62
Rot. Bonds5

About (2S)-1-[(3R)-3-[2-(furan-2-yl)-2-oxoethyl]morpholin-4-yl]-2-(1-methylpyrazol-4-yl)propan-1-one

(2S)-1-[(3R)-3-[2-(furan-2-yl)-2-oxoethyl]morpholin-4-yl]-2-(1-methylpyrazol-4-yl)propan-1-one (PubChem CID 97244040) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is (2S)-1-[(3R)-3-[2-(furan-2-yl)-2-oxoethyl]morpholin-4-yl]-2-(1-methylpyrazol-4-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-1-[(3R)-3-[2-(furan-2-yl)-2-oxoethyl]morpholin-4-yl]-2-(1-methylpyrazol-4-yl)propan-1-one
PubChem CID97244040
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name(2S)-1-[(3R)-3-[2-(furan-2-yl)-2-oxoethyl]morpholin-4-yl]-2-(1-methylpyrazol-4-yl)propan-1-one
SMILESC[C@H](C(=O)N1CCOC[C@H]1CC(=O)c1ccco1)c1cnn(C)c1
InChIInChI=1S/C17H21N3O4/c1-12(13-9-18-19(2)10-13)17(22)20-5-7-23-11-14(20)8-15(21)16-4-3-6-24-16/h3-4,6,9-10,12,14H,5,7-8,11H2,1-2H3/t12-,14+/m0/s1
InChIKeyPXJHOANDHZEBNI-GXTWGEPZSA-N
XLogP1.62
TPSA77.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3R)-3-[2-(furan-2-yl)-2-oxoethyl]morpholin-4-yl]-2-(1-methylpyrazol-4-yl)propan-1-one?
The IUPAC name of (2S)-1-[(3R)-3-[2-(furan-2-yl)-2-oxoethyl]morpholin-4-yl]-2-(1-methylpyrazol-4-yl)propan-1-one (CID 97244040) is (2S)-1-[(3R)-3-[2-(furan-2-yl)-2-oxoethyl]morpholin-4-yl]-2-(1-methylpyrazol-4-yl)propan-1-one.
What is the SMILES notation for (2S)-1-[(3R)-3-[2-(furan-2-yl)-2-oxoethyl]morpholin-4-yl]-2-(1-methylpyrazol-4-yl)propan-1-one?
The canonical SMILES for (2S)-1-[(3R)-3-[2-(furan-2-yl)-2-oxoethyl]morpholin-4-yl]-2-(1-methylpyrazol-4-yl)propan-1-one is C[C@H](C(=O)N1CCOC[C@H]1CC(=O)c1ccco1)c1cnn(C)c1.
What is the InChIKey of (2S)-1-[(3R)-3-[2-(furan-2-yl)-2-oxoethyl]morpholin-4-yl]-2-(1-methylpyrazol-4-yl)propan-1-one?
The InChIKey is PXJHOANDHZEBNI-GXTWGEPZSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-12(13-9-18-19(2)10-13)17(22)20-5-7-23-11-14(20)8-15(21)16-4-3-6-24-16/h3-4,6,9-10,12,14H,5,7-8,11H2,1-2H3/t12-,14+/m0/s1.
What are the key properties of (2S)-1-[(3R)-3-[2-(furan-2-yl)-2-oxoethyl]morpholin-4-yl]-2-(1-methylpyrazol-4-yl)propan-1-one?
(2S)-1-[(3R)-3-[2-(furan-2-yl)-2-oxoethyl]morpholin-4-yl]-2-(1-methylpyrazol-4-yl)propan-1-one has a molecular weight of 331.37 g/mol, XLogP of 1.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3R)-3-[2-(furan-2-yl)-2-oxoethyl]morpholin-4-yl]-2-(1-methylpyrazol-4-yl)propan-1-one is sourced from PubChem (CID 97244040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).