tert-butyl 4-[3-amino-6-[(1S,3S)-3-hydroxycyclopentyl]pyrazin-2-yl]-2-fluorobenzoate

C20H24FN3O3 — CID 118045367

IUPACtert-butyl 4-[3-amino-6-[(1S,3S)-3-hydroxycyclopentyl]pyrazin-2-yl]-2-fluorobenzoate
SMILESCC(C)(C)OC(=O)c1ccc(-c2nc([C@H]3CC[C@H](O)C3)cnc2N)cc1F
InChIInChI=1S/C20H24FN3O3/c1-20(2,3)27-19(26)14-7-5-12(9-15(14)21)17-18(22)23-10-16(24-17)11-4-6-13(25)8-11/h5,7,9-11,13,25H,4,6,8H2,1-3H3,(H2,22,23)/t11-,13-/m0/s1
InChIKeyDKRPUGLOCOUHRE-AAEUAGOBSA-N
MW373.43 g/mol
LogP3.45
Rot. Bonds3

About tert-butyl 4-[3-amino-6-[(1S,3S)-3-hydroxycyclopentyl]pyrazin-2-yl]-2-fluorobenzoate

tert-butyl 4-[3-amino-6-[(1S,3S)-3-hydroxycyclopentyl]pyrazin-2-yl]-2-fluorobenzoate (PubChem CID 118045367) has the molecular formula C20H24FN3O3 and a molecular weight of 373.43 g/mol. Its IUPAC name is tert-butyl 4-[3-amino-6-[(1S,3S)-3-hydroxycyclopentyl]pyrazin-2-yl]-2-fluorobenzoate.

Molecular Properties

Compound Nametert-butyl 4-[3-amino-6-[(1S,3S)-3-hydroxycyclopentyl]pyrazin-2-yl]-2-fluorobenzoate
PubChem CID118045367
Molecular FormulaC20H24FN3O3
Molecular Weight373.43 g/mol
Exact Mass373.18
IUPAC Nametert-butyl 4-[3-amino-6-[(1S,3S)-3-hydroxycyclopentyl]pyrazin-2-yl]-2-fluorobenzoate
SMILESCC(C)(C)OC(=O)c1ccc(-c2nc([C@H]3CC[C@H](O)C3)cnc2N)cc1F
InChIInChI=1S/C20H24FN3O3/c1-20(2,3)27-19(26)14-7-5-12(9-15(14)21)17-18(22)23-10-16(24-17)11-4-6-13(25)8-11/h5,7,9-11,13,25H,4,6,8H2,1-3H3,(H2,22,23)/t11-,13-/m0/s1
InChIKeyDKRPUGLOCOUHRE-AAEUAGOBSA-N
XLogP3.45
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-amino-6-[(1S,3S)-3-hydroxycyclopentyl]pyrazin-2-yl]-2-fluorobenzoate?
The IUPAC name of tert-butyl 4-[3-amino-6-[(1S,3S)-3-hydroxycyclopentyl]pyrazin-2-yl]-2-fluorobenzoate (CID 118045367) is tert-butyl 4-[3-amino-6-[(1S,3S)-3-hydroxycyclopentyl]pyrazin-2-yl]-2-fluorobenzoate.
What is the SMILES notation for tert-butyl 4-[3-amino-6-[(1S,3S)-3-hydroxycyclopentyl]pyrazin-2-yl]-2-fluorobenzoate?
The canonical SMILES for tert-butyl 4-[3-amino-6-[(1S,3S)-3-hydroxycyclopentyl]pyrazin-2-yl]-2-fluorobenzoate is CC(C)(C)OC(=O)c1ccc(-c2nc([C@H]3CC[C@H](O)C3)cnc2N)cc1F.
What is the InChIKey of tert-butyl 4-[3-amino-6-[(1S,3S)-3-hydroxycyclopentyl]pyrazin-2-yl]-2-fluorobenzoate?
The InChIKey is DKRPUGLOCOUHRE-AAEUAGOBSA-N. The full InChI is InChI=1S/C20H24FN3O3/c1-20(2,3)27-19(26)14-7-5-12(9-15(14)21)17-18(22)23-10-16(24-17)11-4-6-13(25)8-11/h5,7,9-11,13,25H,4,6,8H2,1-3H3,(H2,22,23)/t11-,13-/m0/s1.
What are the key properties of tert-butyl 4-[3-amino-6-[(1S,3S)-3-hydroxycyclopentyl]pyrazin-2-yl]-2-fluorobenzoate?
tert-butyl 4-[3-amino-6-[(1S,3S)-3-hydroxycyclopentyl]pyrazin-2-yl]-2-fluorobenzoate has a molecular weight of 373.43 g/mol, XLogP of 3.45, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-amino-6-[(1S,3S)-3-hydroxycyclopentyl]pyrazin-2-yl]-2-fluorobenzoate is sourced from PubChem (CID 118045367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).