trans-methyl (1S,3S)-3-(1,1-difluoroethyl)cyclopentane-1-carboxylate

C9H14F2O2 — CID 176508986

IUPACtrans-methyl (1S,3S)-3-(1,1-difluoroethyl)cyclopentane-1-carboxylate
SMILESCOC(=O)[C@H]1CC[C@H](C(C)(F)F)C1
InChIInChI=1S/C9H14F2O2/c1-9(10,11)7-4-3-6(5-7)8(12)13-2/h6-7H,3-5H2,1-2H3/t6-,7-/m0/s1
InChIKeyMLUFPAMVTCFRGF-BQBZGAKWSA-N
MW192.20 g/mol
LogP2.23
Rot. Bonds2

About trans-methyl (1S,3S)-3-(1,1-difluoroethyl)cyclopentane-1-carboxylate

trans-methyl (1S,3S)-3-(1,1-difluoroethyl)cyclopentane-1-carboxylate (PubChem CID 176508986) has the molecular formula C9H14F2O2 and a molecular weight of 192.20 g/mol. Its IUPAC name is trans-methyl (1S,3S)-3-(1,1-difluoroethyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1S,3S)-3-(1,1-difluoroethyl)cyclopentane-1-carboxylate
PubChem CID176508986
Molecular FormulaC9H14F2O2
Molecular Weight192.20 g/mol
Exact Mass192.10
IUPAC Nametrans-methyl (1S,3S)-3-(1,1-difluoroethyl)cyclopentane-1-carboxylate
SMILESCOC(=O)[C@H]1CC[C@H](C(C)(F)F)C1
InChIInChI=1S/C9H14F2O2/c1-9(10,11)7-4-3-6(5-7)8(12)13-2/h6-7H,3-5H2,1-2H3/t6-,7-/m0/s1
InChIKeyMLUFPAMVTCFRGF-BQBZGAKWSA-N
XLogP2.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.20
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

cis-dimethyl (1R,3S)-cyclopentane-1,3-dicarboxylate
CID 642990
trans-methyl (1S,3S)-3-fluorocyclopentane-1-carboxylate
CID 129418708
trimethyl (1R,2R,4R)-cyclohexane-1,2,4-tricarboxylate
CID 12616208
cis-(1S,3R)-3-methoxycarbonylcyclopentane-1-carboxylic acid
CID 10888375
methyl (1R)-3-hydroxycyclopentane-1-carboxylate
CID 90130718
cis-methyl (1S,3R)-3-hydroxycyclopentane-1-carboxylate
CID 58928079
cis-methyl (1S,3R)-3-(methylamino)cyclopentane-1-carboxylate
CID 90378778
methyl (1S,3S,5R)-3-hydroxy-5-(trifluoromethyl)cyclohexane-1-carboxylate
CID 124744890
methyl 3-hydroxy-5-(trifluoromethyl)cyclohexane-1-carboxylate
CID 112757544
trans-dimethyl (1R,3R)-cyclohexane-1,3-dicarboxylate
CID 83819230
1-O-tert-butyl 3-O-methyl 5-(trifluoromethyl)piperidine-1,3-dicarboxylate
CID 135135275
methyl 4-fluorocyclohexane-1-carboxylate
CID 21281592

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1S,3S)-3-(1,1-difluoroethyl)cyclopentane-1-carboxylate?
The IUPAC name of trans-methyl (1S,3S)-3-(1,1-difluoroethyl)cyclopentane-1-carboxylate (CID 176508986) is trans-methyl (1S,3S)-3-(1,1-difluoroethyl)cyclopentane-1-carboxylate.
What is the SMILES notation for trans-methyl (1S,3S)-3-(1,1-difluoroethyl)cyclopentane-1-carboxylate?
The canonical SMILES for trans-methyl (1S,3S)-3-(1,1-difluoroethyl)cyclopentane-1-carboxylate is COC(=O)[C@H]1CC[C@H](C(C)(F)F)C1.
What is the InChIKey of trans-methyl (1S,3S)-3-(1,1-difluoroethyl)cyclopentane-1-carboxylate?
The InChIKey is MLUFPAMVTCFRGF-BQBZGAKWSA-N. The full InChI is InChI=1S/C9H14F2O2/c1-9(10,11)7-4-3-6(5-7)8(12)13-2/h6-7H,3-5H2,1-2H3/t6-,7-/m0/s1.
What are the key properties of trans-methyl (1S,3S)-3-(1,1-difluoroethyl)cyclopentane-1-carboxylate?
trans-methyl (1S,3S)-3-(1,1-difluoroethyl)cyclopentane-1-carboxylate has a molecular weight of 192.20 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1S,3S)-3-(1,1-difluoroethyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 176508986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).