tert-butyl 3-[(4-cyclopentyloxypyrimidin-2-yl)amino]pyrrolidine-1-carboxylate

C18H28N4O3 — CID 151604611

IUPACtert-butyl 3-[(4-cyclopentyloxypyrimidin-2-yl)amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2nccc(OC3CCCC3)n2)C1
InChIInChI=1S/C18H28N4O3/c1-18(2,3)25-17(23)22-11-9-13(12-22)20-16-19-10-8-15(21-16)24-14-6-4-5-7-14/h8,10,13-14H,4-7,9,11-12H2,1-3H3,(H,19,20,21)
InChIKeyQLFAFNYDOPAVIM-UHFFFAOYSA-N
MW348.45 g/mol
LogP3.22
Rot. Bonds4

About tert-butyl 3-[(4-cyclopentyloxypyrimidin-2-yl)amino]pyrrolidine-1-carboxylate

tert-butyl 3-[(4-cyclopentyloxypyrimidin-2-yl)amino]pyrrolidine-1-carboxylate (PubChem CID 151604611) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 g/mol. Its IUPAC name is tert-butyl 3-[(4-cyclopentyloxypyrimidin-2-yl)amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(4-cyclopentyloxypyrimidin-2-yl)amino]pyrrolidine-1-carboxylate
PubChem CID151604611
Molecular FormulaC18H28N4O3
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC Nametert-butyl 3-[(4-cyclopentyloxypyrimidin-2-yl)amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2nccc(OC3CCCC3)n2)C1
InChIInChI=1S/C18H28N4O3/c1-18(2,3)25-17(23)22-11-9-13(12-22)20-16-19-10-8-15(21-16)24-14-6-4-5-7-14/h8,10,13-14H,4-7,9,11-12H2,1-3H3,(H,19,20,21)
InChIKeyQLFAFNYDOPAVIM-UHFFFAOYSA-N
XLogP3.22
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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tert-butyl 3-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate
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tert-butyl 3-[(1-methylimidazol-2-yl)amino]pyrrolidine-1-carboxylate
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tert-butyl 3-(1,3-thiazol-2-ylamino)pyrrolidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(4-cyclopentyloxypyrimidin-2-yl)amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(4-cyclopentyloxypyrimidin-2-yl)amino]pyrrolidine-1-carboxylate (CID 151604611) is tert-butyl 3-[(4-cyclopentyloxypyrimidin-2-yl)amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(4-cyclopentyloxypyrimidin-2-yl)amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(4-cyclopentyloxypyrimidin-2-yl)amino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2nccc(OC3CCCC3)n2)C1.
What is the InChIKey of tert-butyl 3-[(4-cyclopentyloxypyrimidin-2-yl)amino]pyrrolidine-1-carboxylate?
The InChIKey is QLFAFNYDOPAVIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O3/c1-18(2,3)25-17(23)22-11-9-13(12-22)20-16-19-10-8-15(21-16)24-14-6-4-5-7-14/h8,10,13-14H,4-7,9,11-12H2,1-3H3,(H,19,20,21).
What are the key properties of tert-butyl 3-[(4-cyclopentyloxypyrimidin-2-yl)amino]pyrrolidine-1-carboxylate?
tert-butyl 3-[(4-cyclopentyloxypyrimidin-2-yl)amino]pyrrolidine-1-carboxylate has a molecular weight of 348.45 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(4-cyclopentyloxypyrimidin-2-yl)amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 151604611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).