trans-methyl (1R,2R)-2-[[(3R)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]cycloheptane-1-carboxylate

C15H23F3N2O3 — CID 99716297

IUPACtrans-methyl (1R,2R)-2-[[(3R)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]cycloheptane-1-carboxylate
SMILESCOC(=O)[C@@H]1CCCCC[C@H]1N[C@@H]1CCN(CC(F)(F)F)C1=O
InChIInChI=1S/C15H23F3N2O3/c1-23-14(22)10-5-3-2-4-6-11(10)19-12-7-8-20(13(12)21)9-15(16,17)18/h10-12,19H,2-9H2,1H3/t10-,11-,12-/m1/s1
InChIKeyBHEXELCDDFAYDV-IJLUTSLNSA-N
MW336.35 g/mol
LogP1.86
Rot. Bonds4

About trans-methyl (1R,2R)-2-[[(3R)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]cycloheptane-1-carboxylate

trans-methyl (1R,2R)-2-[[(3R)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]cycloheptane-1-carboxylate (PubChem CID 99716297) has the molecular formula C15H23F3N2O3 and a molecular weight of 336.35 g/mol. Its IUPAC name is trans-methyl (1R,2R)-2-[[(3R)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]cycloheptane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1R,2R)-2-[[(3R)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]cycloheptane-1-carboxylate
PubChem CID99716297
Molecular FormulaC15H23F3N2O3
Molecular Weight336.35 g/mol
Exact Mass336.17
IUPAC Nametrans-methyl (1R,2R)-2-[[(3R)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]cycloheptane-1-carboxylate
SMILESCOC(=O)[C@@H]1CCCCC[C@H]1N[C@@H]1CCN(CC(F)(F)F)C1=O
InChIInChI=1S/C15H23F3N2O3/c1-23-14(22)10-5-3-2-4-6-11(10)19-12-7-8-20(13(12)21)9-15(16,17)18/h10-12,19H,2-9H2,1H3/t10-,11-,12-/m1/s1
InChIKeyBHEXELCDDFAYDV-IJLUTSLNSA-N
XLogP1.86
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-methyl (1R,2R)-2-[[(3R)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]cycloheptane-1-carboxylate?
The IUPAC name of trans-methyl (1R,2R)-2-[[(3R)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]cycloheptane-1-carboxylate (CID 99716297) is trans-methyl (1R,2R)-2-[[(3R)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]cycloheptane-1-carboxylate.
What is the SMILES notation for trans-methyl (1R,2R)-2-[[(3R)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]cycloheptane-1-carboxylate?
The canonical SMILES for trans-methyl (1R,2R)-2-[[(3R)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]cycloheptane-1-carboxylate is COC(=O)[C@@H]1CCCCC[C@H]1N[C@@H]1CCN(CC(F)(F)F)C1=O.
What is the InChIKey of trans-methyl (1R,2R)-2-[[(3R)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]cycloheptane-1-carboxylate?
The InChIKey is BHEXELCDDFAYDV-IJLUTSLNSA-N. The full InChI is InChI=1S/C15H23F3N2O3/c1-23-14(22)10-5-3-2-4-6-11(10)19-12-7-8-20(13(12)21)9-15(16,17)18/h10-12,19H,2-9H2,1H3/t10-,11-,12-/m1/s1.
What are the key properties of trans-methyl (1R,2R)-2-[[(3R)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]cycloheptane-1-carboxylate?
trans-methyl (1R,2R)-2-[[(3R)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]cycloheptane-1-carboxylate has a molecular weight of 336.35 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1R,2R)-2-[[(3R)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]cycloheptane-1-carboxylate is sourced from PubChem (CID 99716297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).