tert-butyl (4R)-4-[[(4-amino-5-methanimidoylpyrimidin-2-yl)amino]methyl]-3,3-difluoropiperidine-1-carboxylate

C16H24F2N6O2 — CID 162705738

IUPACtert-butyl (4R)-4-[[(4-amino-5-methanimidoylpyrimidin-2-yl)amino]methyl]-3,3-difluoropiperidine-1-carboxylate
SMILES[H]/N=C/c1cnc(NC[C@H]2CCN(C(=O)OC(C)(C)C)CC2(F)F)nc1N
InChIInChI=1S/C16H24F2N6O2/c1-15(2,3)26-14(25)24-5-4-11(16(17,18)9-24)8-22-13-21-7-10(6-19)12(20)23-13/h6-7,11,19H,4-5,8-9H2,1-3H3,(H3,20,21,22,23)/b19-6+/t11-/m1/s1
InChIKeyMTEWAMZPIGOLEZ-WZZUDYRYSA-N
MW370.40 g/mol
LogP2.36
Rot. Bonds4

About tert-butyl (4R)-4-[[(4-amino-5-methanimidoylpyrimidin-2-yl)amino]methyl]-3,3-difluoropiperidine-1-carboxylate

tert-butyl (4R)-4-[[(4-amino-5-methanimidoylpyrimidin-2-yl)amino]methyl]-3,3-difluoropiperidine-1-carboxylate (PubChem CID 162705738) has the molecular formula C16H24F2N6O2 and a molecular weight of 370.40 g/mol. Its IUPAC name is tert-butyl (4R)-4-[[(4-amino-5-methanimidoylpyrimidin-2-yl)amino]methyl]-3,3-difluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-4-[[(4-amino-5-methanimidoylpyrimidin-2-yl)amino]methyl]-3,3-difluoropiperidine-1-carboxylate
PubChem CID162705738
Molecular FormulaC16H24F2N6O2
Molecular Weight370.40 g/mol
Exact Mass370.19
IUPAC Nametert-butyl (4R)-4-[[(4-amino-5-methanimidoylpyrimidin-2-yl)amino]methyl]-3,3-difluoropiperidine-1-carboxylate
SMILES[H]/N=C/c1cnc(NC[C@H]2CCN(C(=O)OC(C)(C)C)CC2(F)F)nc1N
InChIInChI=1S/C16H24F2N6O2/c1-15(2,3)26-14(25)24-5-4-11(16(17,18)9-24)8-22-13-21-7-10(6-19)12(20)23-13/h6-7,11,19H,4-5,8-9H2,1-3H3,(H3,20,21,22,23)/b19-6+/t11-/m1/s1
InChIKeyMTEWAMZPIGOLEZ-WZZUDYRYSA-N
XLogP2.36
TPSA117.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-[[(4-amino-5-methanimidoylpyrimidin-2-yl)amino]methyl]-3,3-difluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl (4R)-4-[[(4-amino-5-methanimidoylpyrimidin-2-yl)amino]methyl]-3,3-difluoropiperidine-1-carboxylate (CID 162705738) is tert-butyl (4R)-4-[[(4-amino-5-methanimidoylpyrimidin-2-yl)amino]methyl]-3,3-difluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4R)-4-[[(4-amino-5-methanimidoylpyrimidin-2-yl)amino]methyl]-3,3-difluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (4R)-4-[[(4-amino-5-methanimidoylpyrimidin-2-yl)amino]methyl]-3,3-difluoropiperidine-1-carboxylate is [H]/N=C/c1cnc(NC[C@H]2CCN(C(=O)OC(C)(C)C)CC2(F)F)nc1N.
What is the InChIKey of tert-butyl (4R)-4-[[(4-amino-5-methanimidoylpyrimidin-2-yl)amino]methyl]-3,3-difluoropiperidine-1-carboxylate?
The InChIKey is MTEWAMZPIGOLEZ-WZZUDYRYSA-N. The full InChI is InChI=1S/C16H24F2N6O2/c1-15(2,3)26-14(25)24-5-4-11(16(17,18)9-24)8-22-13-21-7-10(6-19)12(20)23-13/h6-7,11,19H,4-5,8-9H2,1-3H3,(H3,20,21,22,23)/b19-6+/t11-/m1/s1.
What are the key properties of tert-butyl (4R)-4-[[(4-amino-5-methanimidoylpyrimidin-2-yl)amino]methyl]-3,3-difluoropiperidine-1-carboxylate?
tert-butyl (4R)-4-[[(4-amino-5-methanimidoylpyrimidin-2-yl)amino]methyl]-3,3-difluoropiperidine-1-carboxylate has a molecular weight of 370.40 g/mol, XLogP of 2.36, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-4-[[(4-amino-5-methanimidoylpyrimidin-2-yl)amino]methyl]-3,3-difluoropiperidine-1-carboxylate is sourced from PubChem (CID 162705738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).