tert-butyl (4S)-4-(6-amino-8-oxo-7H-purin-9-yl)-3,3-difluoropiperidine-1-carboxylate

C15H20F2N6O3 — CID 175992075

IUPACtert-butyl (4S)-4-(6-amino-8-oxo-7H-purin-9-yl)-3,3-difluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](n2c(=O)[nH]c3c(N)ncnc32)C(F)(F)C1
InChIInChI=1S/C15H20F2N6O3/c1-14(2,3)26-13(25)22-5-4-8(15(16,17)6-22)23-11-9(21-12(23)24)10(18)19-7-20-11/h7-8H,4-6H2,1-3H3,(H,21,24)(H2,18,19,20)/t8-/m0/s1
InChIKeyFFRMTUGDQGFWLD-QMMMGPOBSA-N
MW370.36 g/mol
LogP1.52
Rot. Bonds1

About tert-butyl (4S)-4-(6-amino-8-oxo-7H-purin-9-yl)-3,3-difluoropiperidine-1-carboxylate

tert-butyl (4S)-4-(6-amino-8-oxo-7H-purin-9-yl)-3,3-difluoropiperidine-1-carboxylate (PubChem CID 175992075) has the molecular formula C15H20F2N6O3 and a molecular weight of 370.36 g/mol. Its IUPAC name is tert-butyl (4S)-4-(6-amino-8-oxo-7H-purin-9-yl)-3,3-difluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-(6-amino-8-oxo-7H-purin-9-yl)-3,3-difluoropiperidine-1-carboxylate
PubChem CID175992075
Molecular FormulaC15H20F2N6O3
Molecular Weight370.36 g/mol
Exact Mass370.16
IUPAC Nametert-butyl (4S)-4-(6-amino-8-oxo-7H-purin-9-yl)-3,3-difluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](n2c(=O)[nH]c3c(N)ncnc32)C(F)(F)C1
InChIInChI=1S/C15H20F2N6O3/c1-14(2,3)26-13(25)22-5-4-8(15(16,17)6-22)23-11-9(21-12(23)24)10(18)19-7-20-11/h7-8H,4-6H2,1-3H3,(H,21,24)(H2,18,19,20)/t8-/m0/s1
InChIKeyFFRMTUGDQGFWLD-QMMMGPOBSA-N
XLogP1.52
TPSA119.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-(6-amino-8-oxo-7H-purin-9-yl)-3,3-difluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl (4S)-4-(6-amino-8-oxo-7H-purin-9-yl)-3,3-difluoropiperidine-1-carboxylate (CID 175992075) is tert-butyl (4S)-4-(6-amino-8-oxo-7H-purin-9-yl)-3,3-difluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-(6-amino-8-oxo-7H-purin-9-yl)-3,3-difluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-(6-amino-8-oxo-7H-purin-9-yl)-3,3-difluoropiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](n2c(=O)[nH]c3c(N)ncnc32)C(F)(F)C1.
What is the InChIKey of tert-butyl (4S)-4-(6-amino-8-oxo-7H-purin-9-yl)-3,3-difluoropiperidine-1-carboxylate?
The InChIKey is FFRMTUGDQGFWLD-QMMMGPOBSA-N. The full InChI is InChI=1S/C15H20F2N6O3/c1-14(2,3)26-13(25)22-5-4-8(15(16,17)6-22)23-11-9(21-12(23)24)10(18)19-7-20-11/h7-8H,4-6H2,1-3H3,(H,21,24)(H2,18,19,20)/t8-/m0/s1.
What are the key properties of tert-butyl (4S)-4-(6-amino-8-oxo-7H-purin-9-yl)-3,3-difluoropiperidine-1-carboxylate?
tert-butyl (4S)-4-(6-amino-8-oxo-7H-purin-9-yl)-3,3-difluoropiperidine-1-carboxylate has a molecular weight of 370.36 g/mol, XLogP of 1.52, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-(6-amino-8-oxo-7H-purin-9-yl)-3,3-difluoropiperidine-1-carboxylate is sourced from PubChem (CID 175992075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).