ethyl (1R)-1-chloro-2-oxocycloheptane-1-carboxylate

C10H15ClO3 — CID 101375354

IUPACethyl (1R)-1-chloro-2-oxocycloheptane-1-carboxylate
SMILESCCOC(=O)[C@@]1(Cl)CCCCCC1=O
InChIInChI=1S/C10H15ClO3/c1-2-14-9(13)10(11)7-5-3-4-6-8(10)12/h2-7H2,1H3/t10-/m1/s1
InChIKeyUEMQJHKQXYOZQD-SNVBAGLBSA-N
MW218.68 g/mol
LogP2.06
Rot. Bonds2

About ethyl (1R)-1-chloro-2-oxocycloheptane-1-carboxylate

ethyl (1R)-1-chloro-2-oxocycloheptane-1-carboxylate (PubChem CID 101375354) has the molecular formula C10H15ClO3 and a molecular weight of 218.68 g/mol. Its IUPAC name is ethyl (1R)-1-chloro-2-oxocycloheptane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R)-1-chloro-2-oxocycloheptane-1-carboxylate
PubChem CID101375354
Molecular FormulaC10H15ClO3
Molecular Weight218.68 g/mol
Exact Mass218.07
IUPAC Nameethyl (1R)-1-chloro-2-oxocycloheptane-1-carboxylate
SMILESCCOC(=O)[C@@]1(Cl)CCCCCC1=O
InChIInChI=1S/C10H15ClO3/c1-2-14-9(13)10(11)7-5-3-4-6-8(10)12/h2-7H2,1H3/t10-/m1/s1
InChIKeyUEMQJHKQXYOZQD-SNVBAGLBSA-N
XLogP2.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.68
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-methyl-2-oxocyclododecane-1-carboxylate
CID 101250461
ethyl 1-methyl-2-oxocycloheptane-1-carboxylate
CID 14667932
ethyl 1-ethyl-2-oxocyclododecane-1-carboxylate
CID 12013534
ethyl 1-ethyl-2-oxocycloheptane-1-carboxylate
CID 15074127
ethyl (1S)-1-methyl-2-oxocyclohexane-1-carboxylate
CID 67188808
ethyl 1-(bromomethyl)-2-oxocyclododecane-1-carboxylate
CID 14667295
ethyl 1-[(E)-4-(1-ethoxycarbonyl-2-oxocycloheptyl)but-2-enyl]-2-oxocycloheptane-1-carboxylate
CID 11154373
ethyl (1R)-1-fluoro-2-oxocyclopentane-1-carboxylate
CID 12847394
ethyl (1S)-1-fluoro-2-oxocyclopentane-1-carboxylate
CID 101405891
ethyl 2-oxo-1-(2-oxoethyl)cyclooctane-1-carboxylate
CID 11459101
ethyl 1-cyclohexyl-2-oxocyclohexane-1-carboxylate
CID 103574643
diethyl 2-[2-(1-ethoxycarbonyl-2-oxocycloheptyl)ethyl]propanedioate
CID 100980818

Frequently Asked Questions

What is the IUPAC name of ethyl (1R)-1-chloro-2-oxocycloheptane-1-carboxylate?
The IUPAC name of ethyl (1R)-1-chloro-2-oxocycloheptane-1-carboxylate (CID 101375354) is ethyl (1R)-1-chloro-2-oxocycloheptane-1-carboxylate.
What is the SMILES notation for ethyl (1R)-1-chloro-2-oxocycloheptane-1-carboxylate?
The canonical SMILES for ethyl (1R)-1-chloro-2-oxocycloheptane-1-carboxylate is CCOC(=O)[C@@]1(Cl)CCCCCC1=O.
What is the InChIKey of ethyl (1R)-1-chloro-2-oxocycloheptane-1-carboxylate?
The InChIKey is UEMQJHKQXYOZQD-SNVBAGLBSA-N. The full InChI is InChI=1S/C10H15ClO3/c1-2-14-9(13)10(11)7-5-3-4-6-8(10)12/h2-7H2,1H3/t10-/m1/s1.
What are the key properties of ethyl (1R)-1-chloro-2-oxocycloheptane-1-carboxylate?
ethyl (1R)-1-chloro-2-oxocycloheptane-1-carboxylate has a molecular weight of 218.68 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R)-1-chloro-2-oxocycloheptane-1-carboxylate is sourced from PubChem (CID 101375354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).