1-[(3aR,6aS)-3-(pyrrolidine-1-carbonyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl]-3-methylsulfonylpropan-1-one

C14H21N3O5S — CID 131686697

IUPAC1-[(3aR,6aS)-3-(pyrrolidine-1-carbonyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl]-3-methylsulfonylpropan-1-one
SMILESCS(=O)(=O)CCC(=O)N1C[C@@H]2C(C(=O)N3CCCC3)=NO[C@@H]2C1
InChIInChI=1S/C14H21N3O5S/c1-23(20,21)7-4-12(18)17-8-10-11(9-17)22-15-13(10)14(19)16-5-2-3-6-16/h10-11H,2-9H2,1H3/t10-,11+/m0/s1
InChIKeyOMGUHHKOJQMFEB-WDEREUQCSA-N
MW343.41 g/mol
LogP-0.74
Rot. Bonds4

About 1-[(3aR,6aS)-3-(pyrrolidine-1-carbonyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl]-3-methylsulfonylpropan-1-one

1-[(3aR,6aS)-3-(pyrrolidine-1-carbonyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl]-3-methylsulfonylpropan-1-one (PubChem CID 131686697) has the molecular formula C14H21N3O5S and a molecular weight of 343.41 g/mol. Its IUPAC name is 1-[(3aR,6aS)-3-(pyrrolidine-1-carbonyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl]-3-methylsulfonylpropan-1-one.

Molecular Properties

Compound Name1-[(3aR,6aS)-3-(pyrrolidine-1-carbonyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl]-3-methylsulfonylpropan-1-one
PubChem CID131686697
Molecular FormulaC14H21N3O5S
Molecular Weight343.41 g/mol
Exact Mass343.12
IUPAC Name1-[(3aR,6aS)-3-(pyrrolidine-1-carbonyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl]-3-methylsulfonylpropan-1-one
SMILESCS(=O)(=O)CCC(=O)N1C[C@@H]2C(C(=O)N3CCCC3)=NO[C@@H]2C1
InChIInChI=1S/C14H21N3O5S/c1-23(20,21)7-4-12(18)17-8-10-11(9-17)22-15-13(10)14(19)16-5-2-3-6-16/h10-11H,2-9H2,1H3/t10-,11+/m0/s1
InChIKeyOMGUHHKOJQMFEB-WDEREUQCSA-N
XLogP-0.74
TPSA96.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 5-0.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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1-[(3aR,6aS)-3-(morpholine-4-carbonyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-5-carbonyl]cyclopentane-1-carbonitrile
CID 131686782
1-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-methylsulfonylpropan-1-one
CID 131912780
1-(3-methylsulfonylpropanoyl)piperidin-4-one
CID 164545442
1-[6-(4-methylpiperazine-1-carbonyl)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]-3-methylsulfonylpropan-1-one
CID 131684083
1-(3-aminopyrrolidin-1-yl)-3-methylsulfonylpropan-1-one
CID 62068727
3-(2-methylsulfonylethylamino)-1-piperidin-1-ylpropan-1-one
CID 112686467
3-methylsulfonyl-1-piperazin-1-ylpropan-1-one
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1-[(3S,4R)-3-(dimethylamino)-4-phenylpyrrolidin-1-yl]-3-methylsulfonylpropan-1-one
CID 133118975
1-[(3aS,8aR)-6-(cyclopentylmethyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-3-methylsulfonylpropan-1-one
CID 155877701
1-(4-hydroxy-4-methylazepan-1-yl)-3-methylsulfonylpropan-1-one
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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6aS)-3-(pyrrolidine-1-carbonyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl]-3-methylsulfonylpropan-1-one?
The IUPAC name of 1-[(3aR,6aS)-3-(pyrrolidine-1-carbonyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl]-3-methylsulfonylpropan-1-one (CID 131686697) is 1-[(3aR,6aS)-3-(pyrrolidine-1-carbonyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl]-3-methylsulfonylpropan-1-one.
What is the SMILES notation for 1-[(3aR,6aS)-3-(pyrrolidine-1-carbonyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl]-3-methylsulfonylpropan-1-one?
The canonical SMILES for 1-[(3aR,6aS)-3-(pyrrolidine-1-carbonyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl]-3-methylsulfonylpropan-1-one is CS(=O)(=O)CCC(=O)N1C[C@@H]2C(C(=O)N3CCCC3)=NO[C@@H]2C1.
What is the InChIKey of 1-[(3aR,6aS)-3-(pyrrolidine-1-carbonyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl]-3-methylsulfonylpropan-1-one?
The InChIKey is OMGUHHKOJQMFEB-WDEREUQCSA-N. The full InChI is InChI=1S/C14H21N3O5S/c1-23(20,21)7-4-12(18)17-8-10-11(9-17)22-15-13(10)14(19)16-5-2-3-6-16/h10-11H,2-9H2,1H3/t10-,11+/m0/s1.
What are the key properties of 1-[(3aR,6aS)-3-(pyrrolidine-1-carbonyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl]-3-methylsulfonylpropan-1-one?
1-[(3aR,6aS)-3-(pyrrolidine-1-carbonyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl]-3-methylsulfonylpropan-1-one has a molecular weight of 343.41 g/mol, XLogP of -0.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6aS)-3-(pyrrolidine-1-carbonyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl]-3-methylsulfonylpropan-1-one is sourced from PubChem (CID 131686697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).