(3aS,6R,6aR)-4-methylsulfonyl-1-[5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carbonyl]-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one

C19H28N4O6S — CID 70104668

IUPAC(3aS,6R,6aR)-4-methylsulfonyl-1-[5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carbonyl]-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESCC(C)[C@H]1C(=O)N(S(C)(=O)=O)[C@H]2CCN(C(=O)c3cc(CN4CCOCC4)on3)[C@H]12
InChIInChI=1S/C19H28N4O6S/c1-12(2)16-17-15(23(19(16)25)30(3,26)27)4-5-22(17)18(24)14-10-13(29-20-14)11-21-6-8-28-9-7-21/h10,12,15-17H,4-9,11H2,1-3H3/t15-,16+,17-/m0/s1
InChIKeyYQHIDCLWJVEIAG-BBWFWOEESA-N
MW440.52 g/mol
LogP0.16
Rot. Bonds5

About (3aS,6R,6aR)-4-methylsulfonyl-1-[5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carbonyl]-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one

(3aS,6R,6aR)-4-methylsulfonyl-1-[5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carbonyl]-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (PubChem CID 70104668) has the molecular formula C19H28N4O6S and a molecular weight of 440.52 g/mol. Its IUPAC name is (3aS,6R,6aR)-4-methylsulfonyl-1-[5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carbonyl]-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one.

Molecular Properties

Compound Name(3aS,6R,6aR)-4-methylsulfonyl-1-[5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carbonyl]-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
PubChem CID70104668
Molecular FormulaC19H28N4O6S
Molecular Weight440.52 g/mol
Exact Mass440.17
IUPAC Name(3aS,6R,6aR)-4-methylsulfonyl-1-[5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carbonyl]-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESCC(C)[C@H]1C(=O)N(S(C)(=O)=O)[C@H]2CCN(C(=O)c3cc(CN4CCOCC4)on3)[C@H]12
InChIInChI=1S/C19H28N4O6S/c1-12(2)16-17-15(23(19(16)25)30(3,26)27)4-5-22(17)18(24)14-10-13(29-20-14)11-21-6-8-28-9-7-21/h10,12,15-17H,4-9,11H2,1-3H3/t15-,16+,17-/m0/s1
InChIKeyYQHIDCLWJVEIAG-BBWFWOEESA-N
XLogP0.16
TPSA113.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 50.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (3aS,6R,6aR)-4-methylsulfonyl-1-[5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carbonyl]-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aR)-4-methylsulfonyl-1-[5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carbonyl]-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The IUPAC name of (3aS,6R,6aR)-4-methylsulfonyl-1-[5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carbonyl]-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (CID 70104668) is (3aS,6R,6aR)-4-methylsulfonyl-1-[5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carbonyl]-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one.
What is the SMILES notation for (3aS,6R,6aR)-4-methylsulfonyl-1-[5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carbonyl]-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The canonical SMILES for (3aS,6R,6aR)-4-methylsulfonyl-1-[5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carbonyl]-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is CC(C)[C@H]1C(=O)N(S(C)(=O)=O)[C@H]2CCN(C(=O)c3cc(CN4CCOCC4)on3)[C@H]12.
What is the InChIKey of (3aS,6R,6aR)-4-methylsulfonyl-1-[5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carbonyl]-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The InChIKey is YQHIDCLWJVEIAG-BBWFWOEESA-N. The full InChI is InChI=1S/C19H28N4O6S/c1-12(2)16-17-15(23(19(16)25)30(3,26)27)4-5-22(17)18(24)14-10-13(29-20-14)11-21-6-8-28-9-7-21/h10,12,15-17H,4-9,11H2,1-3H3/t15-,16+,17-/m0/s1.
What are the key properties of (3aS,6R,6aR)-4-methylsulfonyl-1-[5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carbonyl]-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
(3aS,6R,6aR)-4-methylsulfonyl-1-[5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carbonyl]-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one has a molecular weight of 440.52 g/mol, XLogP of 0.16, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,6aR)-4-methylsulfonyl-1-[5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carbonyl]-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is sourced from PubChem (CID 70104668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).