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

C16H16ClFO3 — CID 21309802

IUPACethyl (1S,3S,5R,6R)-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-/m1/s1
InChIKeyHPKHVOBUVDALOH-XYHOJCAOSA-N
MW310.75 g/mol
LogP3.04
Rot. Bonds4

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

ethyl (1S,3S,5R,6R)-3-[(3-chloro-4-fluorophenyl)methyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylate (PubChem CID 21309802) has the molecular formula C16H16ClFO3 and a molecular weight of 310.75 g/mol. Its IUPAC name is ethyl (1S,3S,5R,6R)-3-[(3-chloro-4-fluorophenyl)methyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylate.

Molecular Properties

Compound Nameethyl (1S,3S,5R,6R)-3-[(3-chloro-4-fluorophenyl)methyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylate
PubChem CID21309802
Molecular FormulaC16H16ClFO3
Molecular Weight310.75 g/mol
Exact Mass310.08
IUPAC Nameethyl (1S,3S,5R,6R)-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-/m1/s1
InChIKeyHPKHVOBUVDALOH-XYHOJCAOSA-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

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

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Related Compounds

ethyl (1S,3R,5R,6S)-3-[(3-chloro-4-fluorophenyl)methyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylate
CID 21309801
ethyl (1S,3S,5R,6S)-3-[(3-chloro-4-fluorophenyl)methyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylate
CID 21309803
Ethyl trans-4-(3-chloro-4-fluorophenyl)cyclohexanecarboxylate
CID 67057735
Ethyl 4-(3-chloro-4-fluorophenyl)cyclohex-3-ene-1-carboxylate
CID 67057759
ethyl 2-[(1S,2R)-2-(4-chloro-2-fluorophenyl)-3-oxocyclohexyl]acetate
CID 67129732
3-[(3-Chloro-4-fluorophenyl)methyl]-1-ethyl-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid
CID 67684912
(6S)-3-[(3-chloro-4-fluorophenyl)methyl]-6-ethyl-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid
CID 67718713
(6R)-3-[(3-chloro-4-fluorophenyl)methyl]-6-ethyl-2-oxobicyclo[3.1.0]hexane-6-carboxylic acid
CID 67719004
Ethyl 2-[(3-chloro-4-fluorophenyl)methyl]-3-cyclopropyl-3-oxopropanoate
CID 89808739
Ethyl 6-[4-(5-chloro-2-fluorophenyl)phenyl]-2,4-dimethylhexanoate
CID 91313060
(1S,2S)-methyl 2-[(3-chloro-4-fluorophenyl)carbonyl]cyclopropane-1-carboxylate
CID 117902891
Methyl 2-(3-chloro-4-fluorobenzoyl)cyclopropane-1-carboxylate
CID 117902892

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,3S,5R,6R)-3-[(3-chloro-4-fluorophenyl)methyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylate?
The IUPAC name of ethyl (1S,3S,5R,6R)-3-[(3-chloro-4-fluorophenyl)methyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylate (CID 21309802) is ethyl (1S,3S,5R,6R)-3-[(3-chloro-4-fluorophenyl)methyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylate.
What is the SMILES notation for ethyl (1S,3S,5R,6R)-3-[(3-chloro-4-fluorophenyl)methyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylate?
The canonical SMILES for ethyl (1S,3S,5R,6R)-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,3S,5R,6R)-3-[(3-chloro-4-fluorophenyl)methyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylate?
The InChIKey is HPKHVOBUVDALOH-XYHOJCAOSA-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-/m1/s1.
What are the key properties of ethyl (1S,3S,5R,6R)-3-[(3-chloro-4-fluorophenyl)methyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylate?
ethyl (1S,3S,5R,6R)-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,3S,5R,6R)-3-[(3-chloro-4-fluorophenyl)methyl]-2-oxobicyclo[3.1.0]hexane-6-carboxylate is sourced from PubChem (CID 21309802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).