chloromethyl 5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate

C10H16ClNO3 — CID 164660397

IUPACchloromethyl 5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
SMILESO=C(OCCl)N1CC2CCC(O)CC2C1
InChIInChI=1S/C10H16ClNO3/c11-6-15-10(14)12-4-7-1-2-9(13)3-8(7)5-12/h7-9,13H,1-6H2
InChIKeyZNMSWKSCOXMDCZ-UHFFFAOYSA-N
MW233.69 g/mol
LogP1.41
Rot. Bonds1

About chloromethyl 5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate

chloromethyl 5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate (PubChem CID 164660397) has the molecular formula C10H16ClNO3 and a molecular weight of 233.69 g/mol. Its IUPAC name is chloromethyl 5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate.

Molecular Properties

Compound Namechloromethyl 5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
PubChem CID164660397
Molecular FormulaC10H16ClNO3
Molecular Weight233.69 g/mol
Exact Mass233.08
IUPAC Namechloromethyl 5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
SMILESO=C(OCCl)N1CC2CCC(O)CC2C1
InChIInChI=1S/C10H16ClNO3/c11-6-15-10(14)12-4-7-1-2-9(13)3-8(7)5-12/h7-9,13H,1-6H2
InChIKeyZNMSWKSCOXMDCZ-UHFFFAOYSA-N
XLogP1.41
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.69
LogP ≤ 51.41
H-Bond Donors ≤ 51
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 chloromethyl 5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate?
The IUPAC name of chloromethyl 5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate (CID 164660397) is chloromethyl 5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate.
What is the SMILES notation for chloromethyl 5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate?
The canonical SMILES for chloromethyl 5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate is O=C(OCCl)N1CC2CCC(O)CC2C1.
What is the InChIKey of chloromethyl 5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate?
The InChIKey is ZNMSWKSCOXMDCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClNO3/c11-6-15-10(14)12-4-7-1-2-9(13)3-8(7)5-12/h7-9,13H,1-6H2.
What are the key properties of chloromethyl 5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate?
chloromethyl 5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate has a molecular weight of 233.69 g/mol, XLogP of 1.41, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethyl 5-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate is sourced from PubChem (CID 164660397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).