2-[(3R,4R)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-6-methylpyran-4-one

C19H28N2O5 — CID 70752696

IUPAC2-[(3R,4R)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-6-methylpyran-4-one
SMILESCc1cc(=O)cc(C(=O)N2C[C@@H](CN3C[C@@H](C)O[C@@H](C)C3)[C@@H](CO)C2)o1
InChIInChI=1S/C19H28N2O5/c1-12-4-17(23)5-18(26-12)19(24)21-9-15(16(10-21)11-22)8-20-6-13(2)25-14(3)7-20/h4-5,13-16,22H,6-11H2,1-3H3/t13-,14+,15-,16-/m1/s1
InChIKeyICNXUWXNDNVABV-QKPAOTATSA-N
MW364.44 g/mol
LogP0.74
Rot. Bonds4

About 2-[(3R,4R)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-6-methylpyran-4-one

2-[(3R,4R)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-6-methylpyran-4-one (PubChem CID 70752696) has the molecular formula C19H28N2O5 and a molecular weight of 364.44 g/mol. Its IUPAC name is 2-[(3R,4R)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-6-methylpyran-4-one.

Molecular Properties

Compound Name2-[(3R,4R)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-6-methylpyran-4-one
PubChem CID70752696
Molecular FormulaC19H28N2O5
Molecular Weight364.44 g/mol
Exact Mass364.20
IUPAC Name2-[(3R,4R)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-6-methylpyran-4-one
SMILESCc1cc(=O)cc(C(=O)N2C[C@@H](CN3C[C@@H](C)O[C@@H](C)C3)[C@@H](CO)C2)o1
InChIInChI=1S/C19H28N2O5/c1-12-4-17(23)5-18(26-12)19(24)21-9-15(16(10-21)11-22)8-20-6-13(2)25-14(3)7-20/h4-5,13-16,22H,6-11H2,1-3H3/t13-,14+,15-,16-/m1/s1
InChIKeyICNXUWXNDNVABV-QKPAOTATSA-N
XLogP0.74
TPSA83.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-6-methylpyran-4-one?
The IUPAC name of 2-[(3R,4R)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-6-methylpyran-4-one (CID 70752696) is 2-[(3R,4R)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-6-methylpyran-4-one.
What is the SMILES notation for 2-[(3R,4R)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-6-methylpyran-4-one?
The canonical SMILES for 2-[(3R,4R)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-6-methylpyran-4-one is Cc1cc(=O)cc(C(=O)N2C[C@@H](CN3C[C@@H](C)O[C@@H](C)C3)[C@@H](CO)C2)o1.
What is the InChIKey of 2-[(3R,4R)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-6-methylpyran-4-one?
The InChIKey is ICNXUWXNDNVABV-QKPAOTATSA-N. The full InChI is InChI=1S/C19H28N2O5/c1-12-4-17(23)5-18(26-12)19(24)21-9-15(16(10-21)11-22)8-20-6-13(2)25-14(3)7-20/h4-5,13-16,22H,6-11H2,1-3H3/t13-,14+,15-,16-/m1/s1.
What are the key properties of 2-[(3R,4R)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-6-methylpyran-4-one?
2-[(3R,4R)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-6-methylpyran-4-one has a molecular weight of 364.44 g/mol, XLogP of 0.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4R)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-6-methylpyran-4-one is sourced from PubChem (CID 70752696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).