(4aS,7aS)-6-cyclopentylsulfonyl-4-(2-methoxyethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

C14H24N2O5S — CID 110140023

IUPAC(4aS,7aS)-6-cyclopentylsulfonyl-4-(2-methoxyethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCOCCN1C(=O)CO[C@H]2CN(S(=O)(=O)C3CCCC3)C[C@@H]21
InChIInChI=1S/C14H24N2O5S/c1-20-7-6-16-12-8-15(9-13(12)21-10-14(16)17)22(18,19)11-4-2-3-5-11/h11-13H,2-10H2,1H3/t12-,13-/m0/s1
InChIKeyCSZRPMUPPFIMBA-STQMWFEESA-N
MW332.42 g/mol
LogP-0.18
Rot. Bonds5

About (4aS,7aS)-6-cyclopentylsulfonyl-4-(2-methoxyethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

(4aS,7aS)-6-cyclopentylsulfonyl-4-(2-methoxyethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (PubChem CID 110140023) has the molecular formula C14H24N2O5S and a molecular weight of 332.42 g/mol. Its IUPAC name is (4aS,7aS)-6-cyclopentylsulfonyl-4-(2-methoxyethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aS,7aS)-6-cyclopentylsulfonyl-4-(2-methoxyethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
PubChem CID110140023
Molecular FormulaC14H24N2O5S
Molecular Weight332.42 g/mol
Exact Mass332.14
IUPAC Name(4aS,7aS)-6-cyclopentylsulfonyl-4-(2-methoxyethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCOCCN1C(=O)CO[C@H]2CN(S(=O)(=O)C3CCCC3)C[C@@H]21
InChIInChI=1S/C14H24N2O5S/c1-20-7-6-16-12-8-15(9-13(12)21-10-14(16)17)22(18,19)11-4-2-3-5-11/h11-13H,2-10H2,1H3/t12-,13-/m0/s1
InChIKeyCSZRPMUPPFIMBA-STQMWFEESA-N
XLogP-0.18
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.42
LogP ≤ 5-0.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-6-cyclopentylsulfonyl-4-(2-methoxyethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The IUPAC name of (4aS,7aS)-6-cyclopentylsulfonyl-4-(2-methoxyethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (CID 110140023) is (4aS,7aS)-6-cyclopentylsulfonyl-4-(2-methoxyethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aS,7aS)-6-cyclopentylsulfonyl-4-(2-methoxyethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The canonical SMILES for (4aS,7aS)-6-cyclopentylsulfonyl-4-(2-methoxyethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is COCCN1C(=O)CO[C@H]2CN(S(=O)(=O)C3CCCC3)C[C@@H]21.
What is the InChIKey of (4aS,7aS)-6-cyclopentylsulfonyl-4-(2-methoxyethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The InChIKey is CSZRPMUPPFIMBA-STQMWFEESA-N. The full InChI is InChI=1S/C14H24N2O5S/c1-20-7-6-16-12-8-15(9-13(12)21-10-14(16)17)22(18,19)11-4-2-3-5-11/h11-13H,2-10H2,1H3/t12-,13-/m0/s1.
What are the key properties of (4aS,7aS)-6-cyclopentylsulfonyl-4-(2-methoxyethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
(4aS,7aS)-6-cyclopentylsulfonyl-4-(2-methoxyethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one has a molecular weight of 332.42 g/mol, XLogP of -0.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-6-cyclopentylsulfonyl-4-(2-methoxyethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 110140023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).