ethyl (3S)-3-[[1-(2,5-difluorophenyl)cyclopropyl]amino]pyrrolidine-1-carboxylate

C16H20F2N2O2 — CID 125440414

IUPACethyl (3S)-3-[[1-(2,5-difluorophenyl)cyclopropyl]amino]pyrrolidine-1-carboxylate
SMILESCCOC(=O)N1CC[C@H](NC2(c3cc(F)ccc3F)CC2)C1
InChIInChI=1S/C16H20F2N2O2/c1-2-22-15(21)20-8-5-12(10-20)19-16(6-7-16)13-9-11(17)3-4-14(13)18/h3-4,9,12,19H,2,5-8,10H2,1H3/t12-/m0/s1
InChIKeyWKSFFXIUDCGJTF-LBPRGKRZSA-N
MW310.34 g/mol
LogP2.77
Rot. Bonds4

About ethyl (3S)-3-[[1-(2,5-difluorophenyl)cyclopropyl]amino]pyrrolidine-1-carboxylate

ethyl (3S)-3-[[1-(2,5-difluorophenyl)cyclopropyl]amino]pyrrolidine-1-carboxylate (PubChem CID 125440414) has the molecular formula C16H20F2N2O2 and a molecular weight of 310.34 g/mol. Its IUPAC name is ethyl (3S)-3-[[1-(2,5-difluorophenyl)cyclopropyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-3-[[1-(2,5-difluorophenyl)cyclopropyl]amino]pyrrolidine-1-carboxylate
PubChem CID125440414
Molecular FormulaC16H20F2N2O2
Molecular Weight310.34 g/mol
Exact Mass310.15
IUPAC Nameethyl (3S)-3-[[1-(2,5-difluorophenyl)cyclopropyl]amino]pyrrolidine-1-carboxylate
SMILESCCOC(=O)N1CC[C@H](NC2(c3cc(F)ccc3F)CC2)C1
InChIInChI=1S/C16H20F2N2O2/c1-2-22-15(21)20-8-5-12(10-20)19-16(6-7-16)13-9-11(17)3-4-14(13)18/h3-4,9,12,19H,2,5-8,10H2,1H3/t12-/m0/s1
InChIKeyWKSFFXIUDCGJTF-LBPRGKRZSA-N
XLogP2.77
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.34
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[[1-(2,5-difluorophenyl)cyclopropyl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of ethyl (3S)-3-[[1-(2,5-difluorophenyl)cyclopropyl]amino]pyrrolidine-1-carboxylate (CID 125440414) is ethyl (3S)-3-[[1-(2,5-difluorophenyl)cyclopropyl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for ethyl (3S)-3-[[1-(2,5-difluorophenyl)cyclopropyl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for ethyl (3S)-3-[[1-(2,5-difluorophenyl)cyclopropyl]amino]pyrrolidine-1-carboxylate is CCOC(=O)N1CC[C@H](NC2(c3cc(F)ccc3F)CC2)C1.
What is the InChIKey of ethyl (3S)-3-[[1-(2,5-difluorophenyl)cyclopropyl]amino]pyrrolidine-1-carboxylate?
The InChIKey is WKSFFXIUDCGJTF-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H20F2N2O2/c1-2-22-15(21)20-8-5-12(10-20)19-16(6-7-16)13-9-11(17)3-4-14(13)18/h3-4,9,12,19H,2,5-8,10H2,1H3/t12-/m0/s1.
What are the key properties of ethyl (3S)-3-[[1-(2,5-difluorophenyl)cyclopropyl]amino]pyrrolidine-1-carboxylate?
ethyl (3S)-3-[[1-(2,5-difluorophenyl)cyclopropyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 310.34 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[[1-(2,5-difluorophenyl)cyclopropyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 125440414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).