tert-butyl (7S)-7-[[(5-fluoropyrimidin-2-yl)amino]methyl]-6-azaspiro[2.5]octane-6-carboxylate

C17H25FN4O2 — CID 67498622

IUPACtert-butyl (7S)-7-[[(5-fluoropyrimidin-2-yl)amino]methyl]-6-azaspiro[2.5]octane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC2)C[C@H]1CNc1ncc(F)cn1
InChIInChI=1S/C17H25FN4O2/c1-16(2,3)24-15(23)22-7-6-17(4-5-17)8-13(22)11-21-14-19-9-12(18)10-20-14/h9-10,13H,4-8,11H2,1-3H3,(H,19,20,21)/t13-/m0/s1
InChIKeyLVBGTMHASXCUBX-ZDUSSCGKSA-N
MW336.41 g/mol
LogP3.21
Rot. Bonds3

About tert-butyl (7S)-7-[[(5-fluoropyrimidin-2-yl)amino]methyl]-6-azaspiro[2.5]octane-6-carboxylate

tert-butyl (7S)-7-[[(5-fluoropyrimidin-2-yl)amino]methyl]-6-azaspiro[2.5]octane-6-carboxylate (PubChem CID 67498622) has the molecular formula C17H25FN4O2 and a molecular weight of 336.41 g/mol. Its IUPAC name is tert-butyl (7S)-7-[[(5-fluoropyrimidin-2-yl)amino]methyl]-6-azaspiro[2.5]octane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl (7S)-7-[[(5-fluoropyrimidin-2-yl)amino]methyl]-6-azaspiro[2.5]octane-6-carboxylate
PubChem CID67498622
Molecular FormulaC17H25FN4O2
Molecular Weight336.41 g/mol
Exact Mass336.20
IUPAC Nametert-butyl (7S)-7-[[(5-fluoropyrimidin-2-yl)amino]methyl]-6-azaspiro[2.5]octane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC2)C[C@H]1CNc1ncc(F)cn1
InChIInChI=1S/C17H25FN4O2/c1-16(2,3)24-15(23)22-7-6-17(4-5-17)8-13(22)11-21-14-19-9-12(18)10-20-14/h9-10,13H,4-8,11H2,1-3H3,(H,19,20,21)/t13-/m0/s1
InChIKeyLVBGTMHASXCUBX-ZDUSSCGKSA-N
XLogP3.21
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (7S)-7-[[(5-fluoropyrimidin-2-yl)amino]methyl]-6-azaspiro[2.5]octane-6-carboxylate with MolForge

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Related Compounds

1,1-Dimethyl-3-[[6-(5-methylpyrimidin-2-yl)-6-azaspiro[2.5]octan-2-yl]methyl]urea
CID 118739191
Carbamic acid, N-(1-(2-chloro-5-fluoro-4-pyrimidinyl)-4-piperidinyl)-, 1,1-dimethylethyl ester
CID 56763778
4-Fluoro-4-{[(5-methylpyrimidin-2-ylmethyl)-tertbutoxycarbonylamino]-methyl}-piperidine
CID 129851254
tert-butyl N-[[1-[[2-(dimethylamino)pyrimidin-5-yl]methylamino]cyclopentyl]methyl]carbamate
CID 126826981
tert-butyl N-[[5,6-dimethyl-1-(pyrimidin-2-ylmethyl)piperidin-2-yl]methyl]carbamate
CID 127266921
Tert-butyl 4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]piperidine-1-carboxylate
CID 24959968
tert-butyl N-[[1-(2-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]methyl]carbamate
CID 57990280
tert-butyl N-[[1-(2-chloro-5-fluoropyrimidin-4-yl)piperidin-2-yl]methyl]carbamate
CID 57990330
1,1-dimethylethyl(1R,4S,6R)-4-({[5-(trifluoromethyl)-2-pyrimidinyl]amino}methyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 59363723
{4-[(2-Chloro-5-fluoro-pyrimidin-4-ylamino)-methyl]-cyclohexyl}-carbamic acid tert-butyl ester
CID 59845697
tert-Butyl 2-(((5-fluoropyrimidin-2-yl)amino)methyl)pyrrolidine-1-carboxylate
CID 60137513
[1-(5-Fluoro-pyrimidin-2-yl)-piperidin-4-yl]-carbamic acid tert-butyl ester
CID 60137802

Frequently Asked Questions

What is the IUPAC name of tert-butyl (7S)-7-[[(5-fluoropyrimidin-2-yl)amino]methyl]-6-azaspiro[2.5]octane-6-carboxylate?
The IUPAC name of tert-butyl (7S)-7-[[(5-fluoropyrimidin-2-yl)amino]methyl]-6-azaspiro[2.5]octane-6-carboxylate (CID 67498622) is tert-butyl (7S)-7-[[(5-fluoropyrimidin-2-yl)amino]methyl]-6-azaspiro[2.5]octane-6-carboxylate.
What is the SMILES notation for tert-butyl (7S)-7-[[(5-fluoropyrimidin-2-yl)amino]methyl]-6-azaspiro[2.5]octane-6-carboxylate?
The canonical SMILES for tert-butyl (7S)-7-[[(5-fluoropyrimidin-2-yl)amino]methyl]-6-azaspiro[2.5]octane-6-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC2)C[C@H]1CNc1ncc(F)cn1.
What is the InChIKey of tert-butyl (7S)-7-[[(5-fluoropyrimidin-2-yl)amino]methyl]-6-azaspiro[2.5]octane-6-carboxylate?
The InChIKey is LVBGTMHASXCUBX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H25FN4O2/c1-16(2,3)24-15(23)22-7-6-17(4-5-17)8-13(22)11-21-14-19-9-12(18)10-20-14/h9-10,13H,4-8,11H2,1-3H3,(H,19,20,21)/t13-/m0/s1.
What are the key properties of tert-butyl (7S)-7-[[(5-fluoropyrimidin-2-yl)amino]methyl]-6-azaspiro[2.5]octane-6-carboxylate?
tert-butyl (7S)-7-[[(5-fluoropyrimidin-2-yl)amino]methyl]-6-azaspiro[2.5]octane-6-carboxylate has a molecular weight of 336.41 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (7S)-7-[[(5-fluoropyrimidin-2-yl)amino]methyl]-6-azaspiro[2.5]octane-6-carboxylate is sourced from PubChem (CID 67498622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).