tert-butyl (2S,4R)-4-furo[2,3-d]pyrimidin-4-yloxy-2-methylpyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-hydroxy-2-methylpyrrolidine-1-carboxylate;4-chlorofuro[2,3-d]pyrimidine

C32H43ClN6O8 — CID 165049993

IUPACtert-butyl (2S,4R)-4-furo[2,3-d]pyrimidin-4-yloxy-2-methylpyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-hydroxy-2-methylpyrrolidine-1-carboxylate;4-chlorofuro[2,3-d]pyrimidine
SMILESC[C@H]1C[C@@H](O)CN1C(=O)OC(C)(C)C.C[C@H]1C[C@@H](Oc2ncnc3occc23)CN1C(=O)OC(C)(C)C.Clc1ncnc2occc12
InChIInChI=1S/C16H21N3O4.C10H19NO3.C6H3ClN2O/c1-10-7-11(8-19(10)15(20)23-16(2,3)4)22-14-12-5-6-21-13(12)17-9-18-14;1-7-5-8(12)6-11(7)9(13)14-10(2,3)4;7-5-4-1-2-10-6(4)9-3-8-5/h5-6,9-11H,7-8H2,1-4H3;7-8,12H,5-6H2,1-4H3;1-3H/t10-,11+;7-,8+;/m00./s1
InChIKeyPMYNDXRYVPRSHL-FINDITGESA-N
MW675.18 g/mol
LogP6.25
Rot. Bonds2

About tert-butyl (2S,4R)-4-furo[2,3-d]pyrimidin-4-yloxy-2-methylpyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-hydroxy-2-methylpyrrolidine-1-carboxylate;4-chlorofuro[2,3-d]pyrimidine

tert-butyl (2S,4R)-4-furo[2,3-d]pyrimidin-4-yloxy-2-methylpyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-hydroxy-2-methylpyrrolidine-1-carboxylate;4-chlorofuro[2,3-d]pyrimidine (PubChem CID 165049993) has the molecular formula C32H43ClN6O8 and a molecular weight of 675.18 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-furo[2,3-d]pyrimidin-4-yloxy-2-methylpyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-hydroxy-2-methylpyrrolidine-1-carboxylate;4-chlorofuro[2,3-d]pyrimidine.

Molecular Properties

Compound Nametert-butyl (2S,4R)-4-furo[2,3-d]pyrimidin-4-yloxy-2-methylpyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-hydroxy-2-methylpyrrolidine-1-carboxylate;4-chlorofuro[2,3-d]pyrimidine
PubChem CID165049993
Molecular FormulaC32H43ClN6O8
Molecular Weight675.18 g/mol
Exact Mass674.28
IUPAC Nametert-butyl (2S,4R)-4-furo[2,3-d]pyrimidin-4-yloxy-2-methylpyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-hydroxy-2-methylpyrrolidine-1-carboxylate;4-chlorofuro[2,3-d]pyrimidine
SMILESC[C@H]1C[C@@H](O)CN1C(=O)OC(C)(C)C.C[C@H]1C[C@@H](Oc2ncnc3occc23)CN1C(=O)OC(C)(C)C.Clc1ncnc2occc12
InChIInChI=1S/C16H21N3O4.C10H19NO3.C6H3ClN2O/c1-10-7-11(8-19(10)15(20)23-16(2,3)4)22-14-12-5-6-21-13(12)17-9-18-14;1-7-5-8(12)6-11(7)9(13)14-10(2,3)4;7-5-4-1-2-10-6(4)9-3-8-5/h5-6,9-11H,7-8H2,1-4H3;7-8,12H,5-6H2,1-4H3;1-3H/t10-,11+;7-,8+;/m00./s1
InChIKeyPMYNDXRYVPRSHL-FINDITGESA-N
XLogP6.25
TPSA166.38 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500675.18
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze tert-butyl (2S,4R)-4-furo[2,3-d]pyrimidin-4-yloxy-2-methylpyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-hydroxy-2-methylpyrrolidine-1-carboxylate;4-chlorofuro[2,3-d]pyrimidine with MolForge

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Related Compounds

2-bromopyrimidin-5-ol;tert-butyl (2S)-4-(2-bromopyrimidin-5-yl)oxy-2-methylpyrrolidine-1-carboxylate;tert-butyl (2S,4S)-4-hydroxy-2-methylpyrrolidine-1-carboxylate
CID 164959148
tert-butyl (4R)-4-hydroxy-2-methylpyrrolidine-1-carboxylate;carbon dioxide
CID 159053694
tert-butyl (2S,4R)-4-(6-methoxypyrimidin-4-yl)oxy-2-methylpyrrolidine-1-carboxylate
CID 147795105
tert-butyl (2S,4S)-2,4-dimethylpyrrolidine-1-carboxylate;tert-butyl (2S,4S)-4-hydroxy-2-methylpyrrolidine-1-carboxylate
CID 165101492
tert-butyl (2S,4R)-2-acetyl-4-[(3-methyl-[1,2]oxazolo[5,4-c]pyridin-7-yl)oxy]pyrrolidine-1-carboxylate;7-chloro-3-methyl-[1,2]oxazolo[5,4-c]pyridine;(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 90926031
tert-butyl 5-[(3-methoxy-4-methyl-2-pyridinyl)oxy]-2-methylpiperidine-1-carboxylate
CID 123997862
tert-butyl (2S,4S)-2-methyl-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate
CID 59898021
methyl 4-iodo-2-[6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxypyridine-3-carboxylate
CID 90102185
tert-butyl (2S,4R)-2-methyl-4-([1,2,4]triazolo[4,3-a]pyrimidin-6-yloxy)pyrrolidine-1-carboxylate
CID 154675940
tert-butyl (2R,5R)-5-[4-(4,6-dichloropyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-2-methylmorpholine-4-carboxylate
CID 168993191
tert-butyl (2S)-2-(6-chloro-5-methoxypyrimidin-4-yl)oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 58414542
tert-butyl 4-chloropyrazolo[5,4-d]pyrimidine-1-carboxylate
CID 87694706

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-furo[2,3-d]pyrimidin-4-yloxy-2-methylpyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-hydroxy-2-methylpyrrolidine-1-carboxylate;4-chlorofuro[2,3-d]pyrimidine?
The IUPAC name of tert-butyl (2S,4R)-4-furo[2,3-d]pyrimidin-4-yloxy-2-methylpyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-hydroxy-2-methylpyrrolidine-1-carboxylate;4-chlorofuro[2,3-d]pyrimidine (CID 165049993) is tert-butyl (2S,4R)-4-furo[2,3-d]pyrimidin-4-yloxy-2-methylpyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-hydroxy-2-methylpyrrolidine-1-carboxylate;4-chlorofuro[2,3-d]pyrimidine.
What is the SMILES notation for tert-butyl (2S,4R)-4-furo[2,3-d]pyrimidin-4-yloxy-2-methylpyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-hydroxy-2-methylpyrrolidine-1-carboxylate;4-chlorofuro[2,3-d]pyrimidine?
The canonical SMILES for tert-butyl (2S,4R)-4-furo[2,3-d]pyrimidin-4-yloxy-2-methylpyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-hydroxy-2-methylpyrrolidine-1-carboxylate;4-chlorofuro[2,3-d]pyrimidine is C[C@H]1C[C@@H](O)CN1C(=O)OC(C)(C)C.C[C@H]1C[C@@H](Oc2ncnc3occc23)CN1C(=O)OC(C)(C)C.Clc1ncnc2occc12.
What is the InChIKey of tert-butyl (2S,4R)-4-furo[2,3-d]pyrimidin-4-yloxy-2-methylpyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-hydroxy-2-methylpyrrolidine-1-carboxylate;4-chlorofuro[2,3-d]pyrimidine?
The InChIKey is PMYNDXRYVPRSHL-FINDITGESA-N. The full InChI is InChI=1S/C16H21N3O4.C10H19NO3.C6H3ClN2O/c1-10-7-11(8-19(10)15(20)23-16(2,3)4)22-14-12-5-6-21-13(12)17-9-18-14;1-7-5-8(12)6-11(7)9(13)14-10(2,3)4;7-5-4-1-2-10-6(4)9-3-8-5/h5-6,9-11H,7-8H2,1-4H3;7-8,12H,5-6H2,1-4H3;1-3H/t10-,11+;7-,8+;/m00./s1.
What are the key properties of tert-butyl (2S,4R)-4-furo[2,3-d]pyrimidin-4-yloxy-2-methylpyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-hydroxy-2-methylpyrrolidine-1-carboxylate;4-chlorofuro[2,3-d]pyrimidine?
tert-butyl (2S,4R)-4-furo[2,3-d]pyrimidin-4-yloxy-2-methylpyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-hydroxy-2-methylpyrrolidine-1-carboxylate;4-chlorofuro[2,3-d]pyrimidine has a molecular weight of 675.18 g/mol, XLogP of 6.25, 2 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-4-furo[2,3-d]pyrimidin-4-yloxy-2-methylpyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-hydroxy-2-methylpyrrolidine-1-carboxylate;4-chlorofuro[2,3-d]pyrimidine is sourced from PubChem (CID 165049993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).