trans-methyl (1S,3S)-3-[(2,2,2-trifluoroacetyl)amino]cyclopentane-1-carboxylate

C9H12F3NO3 — CID 89202876

IUPACtrans-methyl (1S,3S)-3-[(2,2,2-trifluoroacetyl)amino]cyclopentane-1-carboxylate
SMILESCOC(=O)[C@H]1CC[C@H](NC(=O)C(F)(F)F)C1
InChIInChI=1S/C9H12F3NO3/c1-16-7(14)5-2-3-6(4-5)13-8(15)9(10,11)12/h5-6H,2-4H2,1H3,(H,13,15)/t5-,6-/m0/s1
InChIKeyATPZVQXNVAJZHV-WDSKDSINSA-N
MW239.19 g/mol
LogP1.01
Rot. Bonds2

About trans-methyl (1S,3S)-3-[(2,2,2-trifluoroacetyl)amino]cyclopentane-1-carboxylate

trans-methyl (1S,3S)-3-[(2,2,2-trifluoroacetyl)amino]cyclopentane-1-carboxylate (PubChem CID 89202876) has the molecular formula C9H12F3NO3 and a molecular weight of 239.19 g/mol. Its IUPAC name is trans-methyl (1S,3S)-3-[(2,2,2-trifluoroacetyl)amino]cyclopentane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1S,3S)-3-[(2,2,2-trifluoroacetyl)amino]cyclopentane-1-carboxylate
PubChem CID89202876
Molecular FormulaC9H12F3NO3
Molecular Weight239.19 g/mol
Exact Mass239.08
IUPAC Nametrans-methyl (1S,3S)-3-[(2,2,2-trifluoroacetyl)amino]cyclopentane-1-carboxylate
SMILESCOC(=O)[C@H]1CC[C@H](NC(=O)C(F)(F)F)C1
InChIInChI=1S/C9H12F3NO3/c1-16-7(14)5-2-3-6(4-5)13-8(15)9(10,11)12/h5-6H,2-4H2,1H3,(H,13,15)/t5-,6-/m0/s1
InChIKeyATPZVQXNVAJZHV-WDSKDSINSA-N
XLogP1.01
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.19
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-methyl (1S,3S)-3-[(2,2,2-trifluoroacetyl)amino]cyclopentane-1-carboxylate?
The IUPAC name of trans-methyl (1S,3S)-3-[(2,2,2-trifluoroacetyl)amino]cyclopentane-1-carboxylate (CID 89202876) is trans-methyl (1S,3S)-3-[(2,2,2-trifluoroacetyl)amino]cyclopentane-1-carboxylate.
What is the SMILES notation for trans-methyl (1S,3S)-3-[(2,2,2-trifluoroacetyl)amino]cyclopentane-1-carboxylate?
The canonical SMILES for trans-methyl (1S,3S)-3-[(2,2,2-trifluoroacetyl)amino]cyclopentane-1-carboxylate is COC(=O)[C@H]1CC[C@H](NC(=O)C(F)(F)F)C1.
What is the InChIKey of trans-methyl (1S,3S)-3-[(2,2,2-trifluoroacetyl)amino]cyclopentane-1-carboxylate?
The InChIKey is ATPZVQXNVAJZHV-WDSKDSINSA-N. The full InChI is InChI=1S/C9H12F3NO3/c1-16-7(14)5-2-3-6(4-5)13-8(15)9(10,11)12/h5-6H,2-4H2,1H3,(H,13,15)/t5-,6-/m0/s1.
What are the key properties of trans-methyl (1S,3S)-3-[(2,2,2-trifluoroacetyl)amino]cyclopentane-1-carboxylate?
trans-methyl (1S,3S)-3-[(2,2,2-trifluoroacetyl)amino]cyclopentane-1-carboxylate has a molecular weight of 239.19 g/mol, XLogP of 1.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1S,3S)-3-[(2,2,2-trifluoroacetyl)amino]cyclopentane-1-carboxylate is sourced from PubChem (CID 89202876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).