ethyl (1S,3R,5R,6S)-3-[(3-chloro-4-fluorophenyl)methyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylate

C16H16ClFO3 — CID 21309801

IUPACethyl (1S,3R,5R,6S)-3-[(3-chloro-4-fluorophenyl)methyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H]2C[C@H](Cc3ccc(F)c(Cl)c3)C(=O)[C@@H]21
InChIInChI=1S/C16H16ClFO3/c1-2-21-16(20)14-10-7-9(15(19)13(10)14)5-8-3-4-12(18)11(17)6-8/h3-4,6,9-10,13-14H,2,5,7H2,1H3/t9-,10+,13-,14-/m0/s1
InChIKeyHPKHVOBUVDALOH-DJBIQUGXSA-N
MW310.75 g/mol
LogP3.04
Rot. Bonds4

About ethyl (1S,3R,5R,6S)-3-[(3-chloro-4-fluorophenyl)methyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylate

ethyl (1S,3R,5R,6S)-3-[(3-chloro-4-fluorophenyl)methyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylate (PubChem CID 21309801) has the molecular formula C16H16ClFO3 and a molecular weight of 310.75 g/mol. Its IUPAC name is ethyl (1S,3R,5R,6S)-3-[(3-chloro-4-fluorophenyl)methyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylate.

Molecular Properties

Compound Nameethyl (1S,3R,5R,6S)-3-[(3-chloro-4-fluorophenyl)methyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylate
PubChem CID21309801
Molecular FormulaC16H16ClFO3
Molecular Weight310.75 g/mol
Exact Mass310.08
IUPAC Nameethyl (1S,3R,5R,6S)-3-[(3-chloro-4-fluorophenyl)methyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H]2C[C@H](Cc3ccc(F)c(Cl)c3)C(=O)[C@@H]21
InChIInChI=1S/C16H16ClFO3/c1-2-21-16(20)14-10-7-9(15(19)13(10)14)5-8-3-4-12(18)11(17)6-8/h3-4,6,9-10,13-14H,2,5,7H2,1H3/t9-,10+,13-,14-/m0/s1
InChIKeyHPKHVOBUVDALOH-DJBIQUGXSA-N
XLogP3.04
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.75
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,3R,5R,6S)-3-[(3-chloro-4-fluorophenyl)methyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylate?
The IUPAC name of ethyl (1S,3R,5R,6S)-3-[(3-chloro-4-fluorophenyl)methyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylate (CID 21309801) is ethyl (1S,3R,5R,6S)-3-[(3-chloro-4-fluorophenyl)methyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylate.
What is the SMILES notation for ethyl (1S,3R,5R,6S)-3-[(3-chloro-4-fluorophenyl)methyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylate?
The canonical SMILES for ethyl (1S,3R,5R,6S)-3-[(3-chloro-4-fluorophenyl)methyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylate is CCOC(=O)[C@H]1[C@@H]2C[C@H](Cc3ccc(F)c(Cl)c3)C(=O)[C@@H]21.
What is the InChIKey of ethyl (1S,3R,5R,6S)-3-[(3-chloro-4-fluorophenyl)methyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylate?
The InChIKey is HPKHVOBUVDALOH-DJBIQUGXSA-N. The full InChI is InChI=1S/C16H16ClFO3/c1-2-21-16(20)14-10-7-9(15(19)13(10)14)5-8-3-4-12(18)11(17)6-8/h3-4,6,9-10,13-14H,2,5,7H2,1H3/t9-,10+,13-,14-/m0/s1.
What are the key properties of ethyl (1S,3R,5R,6S)-3-[(3-chloro-4-fluorophenyl)methyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylate?
ethyl (1S,3R,5R,6S)-3-[(3-chloro-4-fluorophenyl)methyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylate has a molecular weight of 310.75 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,3R,5R,6S)-3-[(3-chloro-4-fluorophenyl)methyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylate is sourced from PubChem (CID 21309801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).