methyl (2S)-2-[[(1S)-3,3-difluorocyclopentyl]methyl]butanoate

C11H18F2O2 — CID 58484957

IUPACmethyl (2S)-2-[[(1S)-3,3-difluorocyclopentyl]methyl]butanoate
SMILESCC[C@@H](C[C@@H]1CCC(F)(F)C1)C(=O)OC
InChIInChI=1S/C11H18F2O2/c1-3-9(10(14)15-2)6-8-4-5-11(12,13)7-8/h8-9H,3-7H2,1-2H3/t8-,9-/m0/s1
InChIKeyZZNYKXSRDYFQRB-IUCAKERBSA-N
MW220.26 g/mol
LogP3.01
Rot. Bonds4

About methyl (2S)-2-[[(1S)-3,3-difluorocyclopentyl]methyl]butanoate

methyl (2S)-2-[[(1S)-3,3-difluorocyclopentyl]methyl]butanoate (PubChem CID 58484957) has the molecular formula C11H18F2O2 and a molecular weight of 220.26 g/mol. Its IUPAC name is methyl (2S)-2-[[(1S)-3,3-difluorocyclopentyl]methyl]butanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(1S)-3,3-difluorocyclopentyl]methyl]butanoate
PubChem CID58484957
Molecular FormulaC11H18F2O2
Molecular Weight220.26 g/mol
Exact Mass220.13
IUPAC Namemethyl (2S)-2-[[(1S)-3,3-difluorocyclopentyl]methyl]butanoate
SMILESCC[C@@H](C[C@@H]1CCC(F)(F)C1)C(=O)OC
InChIInChI=1S/C11H18F2O2/c1-3-9(10(14)15-2)6-8-4-5-11(12,13)7-8/h8-9H,3-7H2,1-2H3/t8-,9-/m0/s1
InChIKeyZZNYKXSRDYFQRB-IUCAKERBSA-N
XLogP3.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.26
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl (2R)-2-[(4,4-difluorocyclohexyl)methyl]-4-oxopentanoate
CID 152865131
methyl (2R)-2-[(3,3-difluorocyclopentyl)amino]butanoate
CID 162556346
2-amino-3-(3,3-difluorocyclopentyl)propanamide
CID 130487339
1-(3,3-difluorocyclopentyl)propan-2-ol
CID 130487406
methyl (2S)-2-acetamido-3-(4,4-difluorocyclohexyl)propanoate
CID 138628336
3-amino-1-(3,3-difluorocyclopentyl)butan-2-ol
CID 164658398
1-(3,3-difluorocyclopentyl)-3-methylbutan-2-one
CID 126974544
N-[(3,3-difluorocyclopentyl)methyl]propanamide
CID 131084528
3-(2-chloro-3-methylbutyl)-1,1-difluorocyclopentane
CID 130487711
methyl 2-(3-chloro-4-methylsulfonylphenyl)-3-[(1R)-3,3-difluorocyclopentyl]propanoate
CID 67189628
(3,3-difluorocyclopentyl)methanol;ethyl 3,3-difluorocyclopentane-1-carboxylate
CID 158542629
O-[(3,3-difluorocyclopentyl)methyl]hydroxylamine
CID 126974531

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(1S)-3,3-difluorocyclopentyl]methyl]butanoate?
The IUPAC name of methyl (2S)-2-[[(1S)-3,3-difluorocyclopentyl]methyl]butanoate (CID 58484957) is methyl (2S)-2-[[(1S)-3,3-difluorocyclopentyl]methyl]butanoate.
What is the SMILES notation for methyl (2S)-2-[[(1S)-3,3-difluorocyclopentyl]methyl]butanoate?
The canonical SMILES for methyl (2S)-2-[[(1S)-3,3-difluorocyclopentyl]methyl]butanoate is CC[C@@H](C[C@@H]1CCC(F)(F)C1)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[[(1S)-3,3-difluorocyclopentyl]methyl]butanoate?
The InChIKey is ZZNYKXSRDYFQRB-IUCAKERBSA-N. The full InChI is InChI=1S/C11H18F2O2/c1-3-9(10(14)15-2)6-8-4-5-11(12,13)7-8/h8-9H,3-7H2,1-2H3/t8-,9-/m0/s1.
What are the key properties of methyl (2S)-2-[[(1S)-3,3-difluorocyclopentyl]methyl]butanoate?
methyl (2S)-2-[[(1S)-3,3-difluorocyclopentyl]methyl]butanoate has a molecular weight of 220.26 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(1S)-3,3-difluorocyclopentyl]methyl]butanoate is sourced from PubChem (CID 58484957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).