methyl (1R,2S,3S,4R)-3-(chloromethyl)-6-oxobicyclo[2.2.1]heptane-2-carboxylate

C10H13ClO3 — CID 131123004

IUPACmethyl (1R,2S,3S,4R)-3-(chloromethyl)-6-oxobicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](CCl)[C@H]2CC(=O)[C@@H]1C2
InChIInChI=1S/C10H13ClO3/c1-14-10(13)9-6-2-5(3-8(6)12)7(9)4-11/h5-7,9H,2-4H2,1H3/t5-,6+,7+,9+/m1/s1
InChIKeyJJRWNABDPHGYJI-XKBZYTNZSA-N
MW216.66 g/mol
LogP1.24
Rot. Bonds2

About methyl (1R,2S,3S,4R)-3-(chloromethyl)-6-oxobicyclo[2.2.1]heptane-2-carboxylate

methyl (1R,2S,3S,4R)-3-(chloromethyl)-6-oxobicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 131123004) has the molecular formula C10H13ClO3 and a molecular weight of 216.66 g/mol. Its IUPAC name is methyl (1R,2S,3S,4R)-3-(chloromethyl)-6-oxobicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,3S,4R)-3-(chloromethyl)-6-oxobicyclo[2.2.1]heptane-2-carboxylate
PubChem CID131123004
Molecular FormulaC10H13ClO3
Molecular Weight216.66 g/mol
Exact Mass216.06
IUPAC Namemethyl (1R,2S,3S,4R)-3-(chloromethyl)-6-oxobicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](CCl)[C@H]2CC(=O)[C@@H]1C2
InChIInChI=1S/C10H13ClO3/c1-14-10(13)9-6-2-5(3-8(6)12)7(9)4-11/h5-7,9H,2-4H2,1H3/t5-,6+,7+,9+/m1/s1
InChIKeyJJRWNABDPHGYJI-XKBZYTNZSA-N
XLogP1.24
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.66
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (1R,2S,3S,4R)-3-(chloromethyl)-6-oxobicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Related Compounds

methyl (1R,2S,3S,4R)-3-(2-methoxy-2-oxoethyl)-6-oxobicyclo[2.2.1]heptane-2-carboxylate
CID 11390807
dimethyl (1S,2R,3R,4R)-3,4-bis(chloromethyl)cyclobutane-1,2-dicarboxylate
CID 11265664
3-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxobicyclo[2.2.1]heptane-2-carboxylic acid
CID 546645
methyl (1S,2R,4S)-6-oxobicyclo[2.2.1]heptane-2-carboxylate
CID 98148498
methyl (1R,2S,4S)-6-oxobicyclo[2.2.1]heptane-2-carboxylate
CID 99941546
methyl 3-oxobicyclo[3.1.0]hexane-6-carboxylate
CID 130028820
methyl 2-(chloromethyl)-3-hydroxycyclopentane-1-carboxylate
CID 130003836
methyl (1S,2R,5R,6R)-2-hydroxy-4-oxobicyclo[3.1.0]hexane-6-carboxylate
CID 11665474
dimethyl 5-ethenylbicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 67802456
methyl (2R,3R,4R,6R)-5-oxotricyclo[2.2.1.02,6]heptane-3-carboxylate
CID 130905595
methyl (2Z)-2-(2-methoxycarbonylcyclopropylidene)cyclopropane-1-carboxylate
CID 177449597
methyl 3-(1-benzylpiperidin-4-yl)-4-oxocyclopentane-1-carboxylate
CID 72942383

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,3S,4R)-3-(chloromethyl)-6-oxobicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of methyl (1R,2S,3S,4R)-3-(chloromethyl)-6-oxobicyclo[2.2.1]heptane-2-carboxylate (CID 131123004) is methyl (1R,2S,3S,4R)-3-(chloromethyl)-6-oxobicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for methyl (1R,2S,3S,4R)-3-(chloromethyl)-6-oxobicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for methyl (1R,2S,3S,4R)-3-(chloromethyl)-6-oxobicyclo[2.2.1]heptane-2-carboxylate is COC(=O)[C@@H]1[C@@H](CCl)[C@H]2CC(=O)[C@@H]1C2.
What is the InChIKey of methyl (1R,2S,3S,4R)-3-(chloromethyl)-6-oxobicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is JJRWNABDPHGYJI-XKBZYTNZSA-N. The full InChI is InChI=1S/C10H13ClO3/c1-14-10(13)9-6-2-5(3-8(6)12)7(9)4-11/h5-7,9H,2-4H2,1H3/t5-,6+,7+,9+/m1/s1.
What are the key properties of methyl (1R,2S,3S,4R)-3-(chloromethyl)-6-oxobicyclo[2.2.1]heptane-2-carboxylate?
methyl (1R,2S,3S,4R)-3-(chloromethyl)-6-oxobicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 216.66 g/mol, XLogP of 1.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,3S,4R)-3-(chloromethyl)-6-oxobicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 131123004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).