(3aR,6aS)-5-(3-methylfuran-2-carbonyl)-3-(2-piperidin-1-ylethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one

C18H25N3O4 — CID 133120562

IUPAC(3aR,6aS)-5-(3-methylfuran-2-carbonyl)-3-(2-piperidin-1-ylethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
SMILESCc1ccoc1C(=O)N1C[C@@H]2OC(=O)N(CCN3CCCCC3)[C@@H]2C1
InChIInChI=1S/C18H25N3O4/c1-13-5-10-24-16(13)17(22)20-11-14-15(12-20)25-18(23)21(14)9-8-19-6-3-2-4-7-19/h5,10,14-15H,2-4,6-9,11-12H2,1H3/t14-,15+/m1/s1
InChIKeyNVRDKSYBGIELKJ-CABCVRRESA-N
MW347.42 g/mol
LogP1.72
Rot. Bonds4

About (3aR,6aS)-5-(3-methylfuran-2-carbonyl)-3-(2-piperidin-1-ylethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one

(3aR,6aS)-5-(3-methylfuran-2-carbonyl)-3-(2-piperidin-1-ylethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one (PubChem CID 133120562) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is (3aR,6aS)-5-(3-methylfuran-2-carbonyl)-3-(2-piperidin-1-ylethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one.

Molecular Properties

Compound Name(3aR,6aS)-5-(3-methylfuran-2-carbonyl)-3-(2-piperidin-1-ylethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
PubChem CID133120562
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Name(3aR,6aS)-5-(3-methylfuran-2-carbonyl)-3-(2-piperidin-1-ylethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
SMILESCc1ccoc1C(=O)N1C[C@@H]2OC(=O)N(CCN3CCCCC3)[C@@H]2C1
InChIInChI=1S/C18H25N3O4/c1-13-5-10-24-16(13)17(22)20-11-14-15(12-20)25-18(23)21(14)9-8-19-6-3-2-4-7-19/h5,10,14-15H,2-4,6-9,11-12H2,1H3/t14-,15+/m1/s1
InChIKeyNVRDKSYBGIELKJ-CABCVRRESA-N
XLogP1.72
TPSA66.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-(3-methylfuran-2-carbonyl)-3-(2-piperidin-1-ylethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
The IUPAC name of (3aR,6aS)-5-(3-methylfuran-2-carbonyl)-3-(2-piperidin-1-ylethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one (CID 133120562) is (3aR,6aS)-5-(3-methylfuran-2-carbonyl)-3-(2-piperidin-1-ylethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one.
What is the SMILES notation for (3aR,6aS)-5-(3-methylfuran-2-carbonyl)-3-(2-piperidin-1-ylethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
The canonical SMILES for (3aR,6aS)-5-(3-methylfuran-2-carbonyl)-3-(2-piperidin-1-ylethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one is Cc1ccoc1C(=O)N1C[C@@H]2OC(=O)N(CCN3CCCCC3)[C@@H]2C1.
What is the InChIKey of (3aR,6aS)-5-(3-methylfuran-2-carbonyl)-3-(2-piperidin-1-ylethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
The InChIKey is NVRDKSYBGIELKJ-CABCVRRESA-N. The full InChI is InChI=1S/C18H25N3O4/c1-13-5-10-24-16(13)17(22)20-11-14-15(12-20)25-18(23)21(14)9-8-19-6-3-2-4-7-19/h5,10,14-15H,2-4,6-9,11-12H2,1H3/t14-,15+/m1/s1.
What are the key properties of (3aR,6aS)-5-(3-methylfuran-2-carbonyl)-3-(2-piperidin-1-ylethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
(3aR,6aS)-5-(3-methylfuran-2-carbonyl)-3-(2-piperidin-1-ylethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one has a molecular weight of 347.42 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-(3-methylfuran-2-carbonyl)-3-(2-piperidin-1-ylethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one is sourced from PubChem (CID 133120562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).