(3aS,6aR)-5-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one

C12H13ClN2O4 — CID 163309800

IUPAC(3aS,6aR)-5-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one
SMILESO=C1OC[C@H]2CN(C(=O)CCc3cc(Cl)no3)C[C@@H]12
InChIInChI=1S/C12H13ClN2O4/c13-10-3-8(19-14-10)1-2-11(16)15-4-7-6-18-12(17)9(7)5-15/h3,7,9H,1-2,4-6H2/t7-,9-/m1/s1
InChIKeyUHCYLHGAPPUOII-VXNVDRBHSA-N
MW284.70 g/mol
LogP0.89
Rot. Bonds3

About (3aS,6aR)-5-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one

(3aS,6aR)-5-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one (PubChem CID 163309800) has the molecular formula C12H13ClN2O4 and a molecular weight of 284.70 g/mol. Its IUPAC name is (3aS,6aR)-5-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one.

Molecular Properties

Compound Name(3aS,6aR)-5-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one
PubChem CID163309800
Molecular FormulaC12H13ClN2O4
Molecular Weight284.70 g/mol
Exact Mass284.06
IUPAC Name(3aS,6aR)-5-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one
SMILESO=C1OC[C@H]2CN(C(=O)CCc3cc(Cl)no3)C[C@@H]12
InChIInChI=1S/C12H13ClN2O4/c13-10-3-8(19-14-10)1-2-11(16)15-4-7-6-18-12(17)9(7)5-15/h3,7,9H,1-2,4-6H2/t7-,9-/m1/s1
InChIKeyUHCYLHGAPPUOII-VXNVDRBHSA-N
XLogP0.89
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.70
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aS,6aR)-5-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one with MolForge

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Related Compounds

(4aS,8aR)-6-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56894990
3-(3-chloro-1,2-oxazol-5-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]propan-1-one
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(3aS,6aR)-5-[3-(2-methoxyphenyl)propanoyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one
CID 162635194
(6S)-1-acetyl-4-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-1,4-diazepane-6-carboxamide
CID 124999845
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CID 164691327
(9aS)-2-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
CID 95144493
(3aS,6aR)-5-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one
CID 164690025
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CID 125015697
(3aS,6aR)-5-[3-(3,4,5-trimethylpyrazol-1-yl)propanoyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one
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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one?
The IUPAC name of (3aS,6aR)-5-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one (CID 163309800) is (3aS,6aR)-5-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one.
What is the SMILES notation for (3aS,6aR)-5-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one?
The canonical SMILES for (3aS,6aR)-5-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one is O=C1OC[C@H]2CN(C(=O)CCc3cc(Cl)no3)C[C@@H]12.
What is the InChIKey of (3aS,6aR)-5-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one?
The InChIKey is UHCYLHGAPPUOII-VXNVDRBHSA-N. The full InChI is InChI=1S/C12H13ClN2O4/c13-10-3-8(19-14-10)1-2-11(16)15-4-7-6-18-12(17)9(7)5-15/h3,7,9H,1-2,4-6H2/t7-,9-/m1/s1.
What are the key properties of (3aS,6aR)-5-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one?
(3aS,6aR)-5-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one has a molecular weight of 284.70 g/mol, XLogP of 0.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one is sourced from PubChem (CID 163309800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).