(3aS,7aS)-2-(3-chloropropyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole

C10H18ClNO — CID 129389749

IUPAC(3aS,7aS)-2-(3-chloropropyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole
SMILESClCCCN1C[C@H]2CCOC[C@@H]2C1
InChIInChI=1S/C10H18ClNO/c11-3-1-4-12-6-9-2-5-13-8-10(9)7-12/h9-10H,1-8H2/t9-,10+/m1/s1
InChIKeyADGRORTZHUJTKC-ZJUUUORDSA-N
MW203.71 g/mol
LogP1.58
Rot. Bonds3

About (3aS,7aS)-2-(3-chloropropyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole

(3aS,7aS)-2-(3-chloropropyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole (PubChem CID 129389749) has the molecular formula C10H18ClNO and a molecular weight of 203.71 g/mol. Its IUPAC name is (3aS,7aS)-2-(3-chloropropyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aS,7aS)-2-(3-chloropropyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole
PubChem CID129389749
Molecular FormulaC10H18ClNO
Molecular Weight203.71 g/mol
Exact Mass203.11
IUPAC Name(3aS,7aS)-2-(3-chloropropyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole
SMILESClCCCN1C[C@H]2CCOC[C@@H]2C1
InChIInChI=1S/C10H18ClNO/c11-3-1-4-12-6-9-2-5-13-8-10(9)7-12/h9-10H,1-8H2/t9-,10+/m1/s1
InChIKeyADGRORTZHUJTKC-ZJUUUORDSA-N
XLogP1.58
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.71
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole?
The IUPAC name of (3aS,7aS)-2-(3-chloropropyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole (CID 129389749) is (3aS,7aS)-2-(3-chloropropyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole.
What is the SMILES notation for (3aS,7aS)-2-(3-chloropropyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole?
The canonical SMILES for (3aS,7aS)-2-(3-chloropropyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole is ClCCCN1C[C@H]2CCOC[C@@H]2C1.
What is the InChIKey of (3aS,7aS)-2-(3-chloropropyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole?
The InChIKey is ADGRORTZHUJTKC-ZJUUUORDSA-N. The full InChI is InChI=1S/C10H18ClNO/c11-3-1-4-12-6-9-2-5-13-8-10(9)7-12/h9-10H,1-8H2/t9-,10+/m1/s1.
What are the key properties of (3aS,7aS)-2-(3-chloropropyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole?
(3aS,7aS)-2-(3-chloropropyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole has a molecular weight of 203.71 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-(3-chloropropyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole is sourced from PubChem (CID 129389749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).