trans-ethyl (1S,2S)-2-[(5-fluoro-2-methylpyrimidin-4-yl)amino]cyclopentane-1-carboxylate

C13H18FN3O2 — CID 71137713

IUPACtrans-ethyl (1S,2S)-2-[(5-fluoro-2-methylpyrimidin-4-yl)amino]cyclopentane-1-carboxylate
SMILESCCOC(=O)[C@H]1CCC[C@@H]1Nc1nc(C)ncc1F
InChIInChI=1S/C13H18FN3O2/c1-3-19-13(18)9-5-4-6-11(9)17-12-10(14)7-15-8(2)16-12/h7,9,11H,3-6H2,1-2H3,(H,15,16,17)/t9-,11-/m0/s1
InChIKeyUVRAPWOEWYQIGZ-ONGXEEELSA-N
MW267.30 g/mol
LogP2.07
Rot. Bonds4

About trans-ethyl (1S,2S)-2-[(5-fluoro-2-methylpyrimidin-4-yl)amino]cyclopentane-1-carboxylate

trans-ethyl (1S,2S)-2-[(5-fluoro-2-methylpyrimidin-4-yl)amino]cyclopentane-1-carboxylate (PubChem CID 71137713) has the molecular formula C13H18FN3O2 and a molecular weight of 267.30 g/mol. Its IUPAC name is trans-ethyl (1S,2S)-2-[(5-fluoro-2-methylpyrimidin-4-yl)amino]cyclopentane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1S,2S)-2-[(5-fluoro-2-methylpyrimidin-4-yl)amino]cyclopentane-1-carboxylate
PubChem CID71137713
Molecular FormulaC13H18FN3O2
Molecular Weight267.30 g/mol
Exact Mass267.14
IUPAC Nametrans-ethyl (1S,2S)-2-[(5-fluoro-2-methylpyrimidin-4-yl)amino]cyclopentane-1-carboxylate
SMILESCCOC(=O)[C@H]1CCC[C@@H]1Nc1nc(C)ncc1F
InChIInChI=1S/C13H18FN3O2/c1-3-19-13(18)9-5-4-6-11(9)17-12-10(14)7-15-8(2)16-12/h7,9,11H,3-6H2,1-2H3,(H,15,16,17)/t9-,11-/m0/s1
InChIKeyUVRAPWOEWYQIGZ-ONGXEEELSA-N
XLogP2.07
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1S,2S)-2-[(5-fluoro-2-methylpyrimidin-4-yl)amino]cyclopentane-1-carboxylate?
The IUPAC name of trans-ethyl (1S,2S)-2-[(5-fluoro-2-methylpyrimidin-4-yl)amino]cyclopentane-1-carboxylate (CID 71137713) is trans-ethyl (1S,2S)-2-[(5-fluoro-2-methylpyrimidin-4-yl)amino]cyclopentane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1S,2S)-2-[(5-fluoro-2-methylpyrimidin-4-yl)amino]cyclopentane-1-carboxylate?
The canonical SMILES for trans-ethyl (1S,2S)-2-[(5-fluoro-2-methylpyrimidin-4-yl)amino]cyclopentane-1-carboxylate is CCOC(=O)[C@H]1CCC[C@@H]1Nc1nc(C)ncc1F.
What is the InChIKey of trans-ethyl (1S,2S)-2-[(5-fluoro-2-methylpyrimidin-4-yl)amino]cyclopentane-1-carboxylate?
The InChIKey is UVRAPWOEWYQIGZ-ONGXEEELSA-N. The full InChI is InChI=1S/C13H18FN3O2/c1-3-19-13(18)9-5-4-6-11(9)17-12-10(14)7-15-8(2)16-12/h7,9,11H,3-6H2,1-2H3,(H,15,16,17)/t9-,11-/m0/s1.
What are the key properties of trans-ethyl (1S,2S)-2-[(5-fluoro-2-methylpyrimidin-4-yl)amino]cyclopentane-1-carboxylate?
trans-ethyl (1S,2S)-2-[(5-fluoro-2-methylpyrimidin-4-yl)amino]cyclopentane-1-carboxylate has a molecular weight of 267.30 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1S,2S)-2-[(5-fluoro-2-methylpyrimidin-4-yl)amino]cyclopentane-1-carboxylate is sourced from PubChem (CID 71137713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).