tert-butyl (2R,5S)-2-(6-chloropurin-7-yl)-3,3-difluoro-5-(hydroxymethyl)pyrrolidine-1-carboxylate

C15H18ClF2N5O3 — CID 71462919

IUPACtert-butyl (2R,5S)-2-(6-chloropurin-7-yl)-3,3-difluoro-5-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](CO)CC(F)(F)[C@@H]1n1cnc2ncnc(Cl)c21
InChIInChI=1S/C15H18ClF2N5O3/c1-14(2,3)26-13(25)23-8(5-24)4-15(17,18)12(23)22-7-21-11-9(22)10(16)19-6-20-11/h6-8,12,24H,4-5H2,1-3H3/t8-,12+/m0/s1
InChIKeyXOZFCRHBRSHVJP-QPUJVOFHSA-N
MW389.79 g/mol
LogP2.62
Rot. Bonds2

About tert-butyl (2R,5S)-2-(6-chloropurin-7-yl)-3,3-difluoro-5-(hydroxymethyl)pyrrolidine-1-carboxylate

tert-butyl (2R,5S)-2-(6-chloropurin-7-yl)-3,3-difluoro-5-(hydroxymethyl)pyrrolidine-1-carboxylate (PubChem CID 71462919) has the molecular formula C15H18ClF2N5O3 and a molecular weight of 389.79 g/mol. Its IUPAC name is tert-butyl (2R,5S)-2-(6-chloropurin-7-yl)-3,3-difluoro-5-(hydroxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5S)-2-(6-chloropurin-7-yl)-3,3-difluoro-5-(hydroxymethyl)pyrrolidine-1-carboxylate
PubChem CID71462919
Molecular FormulaC15H18ClF2N5O3
Molecular Weight389.79 g/mol
Exact Mass389.11
IUPAC Nametert-butyl (2R,5S)-2-(6-chloropurin-7-yl)-3,3-difluoro-5-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](CO)CC(F)(F)[C@@H]1n1cnc2ncnc(Cl)c21
InChIInChI=1S/C15H18ClF2N5O3/c1-14(2,3)26-13(25)23-8(5-24)4-15(17,18)12(23)22-7-21-11-9(22)10(16)19-6-20-11/h6-8,12,24H,4-5H2,1-3H3/t8-,12+/m0/s1
InChIKeyXOZFCRHBRSHVJP-QPUJVOFHSA-N
XLogP2.62
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.79
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl (2R,5S)-2-(6-aminopurin-7-yl)-3,3-difluoro-5-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 71457543
tert-butyl (5S)-2-(2,4-dioxopyrimidin-1-yl)-3,3-difluoro-5-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 102111491
tert-butyl-[[(1R,2S,4S,5S)-4-(6-chloropurin-7-yl)-5-fluoro-3-oxabicyclo[3.2.0]heptan-2-yl]methoxy]-dimethylsilane
CID 53376197
tert-butyl (2S,6S)-2-(hydroxymethyl)-6-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 163900205
tert-butyl (1R,4S)-2-[(5-amino-6-chloropyrimidin-4-yl)amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 71593672
tert-butyl 4-[(4,6-dichloropyrimidin-5-yl)-hydroxymethyl]piperidine-1-carboxylate
CID 170931453
tert-butyl 2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3-fluoro-5-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 144630148
tert-butyl (2S)-2-(6-chloro-5-methylpyrimidin-4-yl)oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 58414630
tert-butyl 3-[4-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 170746704
tert-butyl 3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 170743607
tert-butyl (3aS,4R,6R,6aR)-4-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 126625727
tert-butyl (2S)-2-(hydroxymethyl)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 167528401

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-2-(6-chloropurin-7-yl)-3,3-difluoro-5-(hydroxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5S)-2-(6-chloropurin-7-yl)-3,3-difluoro-5-(hydroxymethyl)pyrrolidine-1-carboxylate (CID 71462919) is tert-butyl (2R,5S)-2-(6-chloropurin-7-yl)-3,3-difluoro-5-(hydroxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5S)-2-(6-chloropurin-7-yl)-3,3-difluoro-5-(hydroxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5S)-2-(6-chloropurin-7-yl)-3,3-difluoro-5-(hydroxymethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1[C@H](CO)CC(F)(F)[C@@H]1n1cnc2ncnc(Cl)c21.
What is the InChIKey of tert-butyl (2R,5S)-2-(6-chloropurin-7-yl)-3,3-difluoro-5-(hydroxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is XOZFCRHBRSHVJP-QPUJVOFHSA-N. The full InChI is InChI=1S/C15H18ClF2N5O3/c1-14(2,3)26-13(25)23-8(5-24)4-15(17,18)12(23)22-7-21-11-9(22)10(16)19-6-20-11/h6-8,12,24H,4-5H2,1-3H3/t8-,12+/m0/s1.
What are the key properties of tert-butyl (2R,5S)-2-(6-chloropurin-7-yl)-3,3-difluoro-5-(hydroxymethyl)pyrrolidine-1-carboxylate?
tert-butyl (2R,5S)-2-(6-chloropurin-7-yl)-3,3-difluoro-5-(hydroxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 389.79 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5S)-2-(6-chloropurin-7-yl)-3,3-difluoro-5-(hydroxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 71462919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).