(3aS,7aS)-2-(3-chloropropyl)-1,3,3a,6,7,7a-hexahydropyrano[3,4-c]pyrrol-4-one

C10H16ClNO2 — CID 129389728

IUPAC(3aS,7aS)-2-(3-chloropropyl)-1,3,3a,6,7,7a-hexahydropyrano[3,4-c]pyrrol-4-one
SMILESO=C1OCC[C@@H]2CN(CCCCl)C[C@@H]12
InChIInChI=1S/C10H16ClNO2/c11-3-1-4-12-6-8-2-5-14-10(13)9(8)7-12/h8-9H,1-7H2/t8-,9-/m1/s1
InChIKeyYJUBTURIGYLJCK-RKDXNWHRSA-N
MW217.70 g/mol
LogP1.11
Rot. Bonds3

About (3aS,7aS)-2-(3-chloropropyl)-1,3,3a,6,7,7a-hexahydropyrano[3,4-c]pyrrol-4-one

(3aS,7aS)-2-(3-chloropropyl)-1,3,3a,6,7,7a-hexahydropyrano[3,4-c]pyrrol-4-one (PubChem CID 129389728) has the molecular formula C10H16ClNO2 and a molecular weight of 217.70 g/mol. Its IUPAC name is (3aS,7aS)-2-(3-chloropropyl)-1,3,3a,6,7,7a-hexahydropyrano[3,4-c]pyrrol-4-one.

Molecular Properties

Compound Name(3aS,7aS)-2-(3-chloropropyl)-1,3,3a,6,7,7a-hexahydropyrano[3,4-c]pyrrol-4-one
PubChem CID129389728
Molecular FormulaC10H16ClNO2
Molecular Weight217.70 g/mol
Exact Mass217.09
IUPAC Name(3aS,7aS)-2-(3-chloropropyl)-1,3,3a,6,7,7a-hexahydropyrano[3,4-c]pyrrol-4-one
SMILESO=C1OCC[C@@H]2CN(CCCCl)C[C@@H]12
InChIInChI=1S/C10H16ClNO2/c11-3-1-4-12-6-8-2-5-14-10(13)9(8)7-12/h8-9H,1-7H2/t8-,9-/m1/s1
InChIKeyYJUBTURIGYLJCK-RKDXNWHRSA-N
XLogP1.11
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.70
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-(3-chloropropyl)-1,3,3a,6,7,7a-hexahydropyrano[3,4-c]pyrrol-4-one?
The IUPAC name of (3aS,7aS)-2-(3-chloropropyl)-1,3,3a,6,7,7a-hexahydropyrano[3,4-c]pyrrol-4-one (CID 129389728) is (3aS,7aS)-2-(3-chloropropyl)-1,3,3a,6,7,7a-hexahydropyrano[3,4-c]pyrrol-4-one.
What is the SMILES notation for (3aS,7aS)-2-(3-chloropropyl)-1,3,3a,6,7,7a-hexahydropyrano[3,4-c]pyrrol-4-one?
The canonical SMILES for (3aS,7aS)-2-(3-chloropropyl)-1,3,3a,6,7,7a-hexahydropyrano[3,4-c]pyrrol-4-one is O=C1OCC[C@@H]2CN(CCCCl)C[C@@H]12.
What is the InChIKey of (3aS,7aS)-2-(3-chloropropyl)-1,3,3a,6,7,7a-hexahydropyrano[3,4-c]pyrrol-4-one?
The InChIKey is YJUBTURIGYLJCK-RKDXNWHRSA-N. The full InChI is InChI=1S/C10H16ClNO2/c11-3-1-4-12-6-8-2-5-14-10(13)9(8)7-12/h8-9H,1-7H2/t8-,9-/m1/s1.
What are the key properties of (3aS,7aS)-2-(3-chloropropyl)-1,3,3a,6,7,7a-hexahydropyrano[3,4-c]pyrrol-4-one?
(3aS,7aS)-2-(3-chloropropyl)-1,3,3a,6,7,7a-hexahydropyrano[3,4-c]pyrrol-4-one has a molecular weight of 217.70 g/mol, XLogP of 1.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-(3-chloropropyl)-1,3,3a,6,7,7a-hexahydropyrano[3,4-c]pyrrol-4-one is sourced from PubChem (CID 129389728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).