trans-ethyl (1R,2R)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclopentane-1-carboxylate

C12H15ClFN3O2 — CID 58601038

IUPACtrans-ethyl (1R,2R)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclopentane-1-carboxylate
SMILESCCOC(=O)[C@@H]1CCC[C@H]1Nc1nc(Cl)ncc1F
InChIInChI=1S/C12H15ClFN3O2/c1-2-19-11(18)7-4-3-5-9(7)16-10-8(14)6-15-12(13)17-10/h6-7,9H,2-5H2,1H3,(H,15,16,17)/t7-,9-/m1/s1
InChIKeyRKMORKIQIWCOCH-VXNVDRBHSA-N
MW287.72 g/mol
LogP2.41
Rot. Bonds4

About trans-ethyl (1R,2R)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclopentane-1-carboxylate

trans-ethyl (1R,2R)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclopentane-1-carboxylate (PubChem CID 58601038) has the molecular formula C12H15ClFN3O2 and a molecular weight of 287.72 g/mol. Its IUPAC name is trans-ethyl (1R,2R)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclopentane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1R,2R)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclopentane-1-carboxylate
PubChem CID58601038
Molecular FormulaC12H15ClFN3O2
Molecular Weight287.72 g/mol
Exact Mass287.08
IUPAC Nametrans-ethyl (1R,2R)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclopentane-1-carboxylate
SMILESCCOC(=O)[C@@H]1CCC[C@H]1Nc1nc(Cl)ncc1F
InChIInChI=1S/C12H15ClFN3O2/c1-2-19-11(18)7-4-3-5-9(7)16-10-8(14)6-15-12(13)17-10/h6-7,9H,2-5H2,1H3,(H,15,16,17)/t7-,9-/m1/s1
InChIKeyRKMORKIQIWCOCH-VXNVDRBHSA-N
XLogP2.41
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.72
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1R,2R)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclopentane-1-carboxylate?
The IUPAC name of trans-ethyl (1R,2R)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclopentane-1-carboxylate (CID 58601038) is trans-ethyl (1R,2R)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclopentane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1R,2R)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclopentane-1-carboxylate?
The canonical SMILES for trans-ethyl (1R,2R)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclopentane-1-carboxylate is CCOC(=O)[C@@H]1CCC[C@H]1Nc1nc(Cl)ncc1F.
What is the InChIKey of trans-ethyl (1R,2R)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclopentane-1-carboxylate?
The InChIKey is RKMORKIQIWCOCH-VXNVDRBHSA-N. The full InChI is InChI=1S/C12H15ClFN3O2/c1-2-19-11(18)7-4-3-5-9(7)16-10-8(14)6-15-12(13)17-10/h6-7,9H,2-5H2,1H3,(H,15,16,17)/t7-,9-/m1/s1.
What are the key properties of trans-ethyl (1R,2R)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclopentane-1-carboxylate?
trans-ethyl (1R,2R)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclopentane-1-carboxylate has a molecular weight of 287.72 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1R,2R)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclopentane-1-carboxylate is sourced from PubChem (CID 58601038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).