tert-butyl (3S,4R)-4-(2-chloro-8-oxo-7H-purin-9-yl)-3-fluoropiperidine-1-carboxylate

C15H19ClFN5O3 — CID 146275461

IUPACtert-butyl (3S,4R)-4-(2-chloro-8-oxo-7H-purin-9-yl)-3-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](n2c(=O)[nH]c3cnc(Cl)nc32)[C@@H](F)C1
InChIInChI=1S/C15H19ClFN5O3/c1-15(2,3)25-14(24)21-5-4-10(8(17)7-21)22-11-9(19-13(22)23)6-18-12(16)20-11/h6,8,10H,4-5,7H2,1-3H3,(H,19,23)/t8-,10+/m0/s1
InChIKeyKYANJZMBJNCBMY-WCBMZHEXSA-N
MW371.80 g/mol
LogP2.29
Rot. Bonds1

About tert-butyl (3S,4R)-4-(2-chloro-8-oxo-7H-purin-9-yl)-3-fluoropiperidine-1-carboxylate

tert-butyl (3S,4R)-4-(2-chloro-8-oxo-7H-purin-9-yl)-3-fluoropiperidine-1-carboxylate (PubChem CID 146275461) has the molecular formula C15H19ClFN5O3 and a molecular weight of 371.80 g/mol. Its IUPAC name is tert-butyl (3S,4R)-4-(2-chloro-8-oxo-7H-purin-9-yl)-3-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-4-(2-chloro-8-oxo-7H-purin-9-yl)-3-fluoropiperidine-1-carboxylate
PubChem CID146275461
Molecular FormulaC15H19ClFN5O3
Molecular Weight371.80 g/mol
Exact Mass371.12
IUPAC Nametert-butyl (3S,4R)-4-(2-chloro-8-oxo-7H-purin-9-yl)-3-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](n2c(=O)[nH]c3cnc(Cl)nc32)[C@@H](F)C1
InChIInChI=1S/C15H19ClFN5O3/c1-15(2,3)25-14(24)21-5-4-10(8(17)7-21)22-11-9(19-13(22)23)6-18-12(16)20-11/h6,8,10H,4-5,7H2,1-3H3,(H,19,23)/t8-,10+/m0/s1
InChIKeyKYANJZMBJNCBMY-WCBMZHEXSA-N
XLogP2.29
TPSA93.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.80
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (3S,4R)-4-(2-chloro-8-oxo-7H-purin-9-yl)-3-fluoropiperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[1-(8-Oxo-8,9-dihydro-7H-purin-6-yl)piperidin-4-yl]carbamic acid tert-butyl ester
CID 57899177
1,1-Dimethylethyl 4-(5-amino-2-pyrimidinyl)-1-piperazinecarboxylate
CID 59464319
Tert-butyl 5,6,7,8-tetrahydropteridine-8-carboxylate
CID 129452508
tert-Butyl 4-((2-chloropyrimidin-4-yl)amino)piperidine-1-carboxylate
CID 22309647
Carbamic acid, N-(1-(2-chloro-5-fluoro-4-pyrimidinyl)-4-piperidinyl)-, 1,1-dimethylethyl ester
CID 56763778
7-Methyl-9-(piperidin-4-YL)-8,9-dihydro-7H-purin-8-one
CID 53181182
"N-ethyl-3-(7-methyl-8-oxo-7,8-dihydro-9H-purin-9-yl)tetrahydro-1(2H)-pyridinecarboxamide"
CID 87051757
2-Chloro-9-(tetrahydro-2H-pyran-4-yl)-7,9-dihydro-8H-purin-8-one
CID 86680689
(3S)-N-ethyl-3-(7-methyl-8-oxopurin-9-yl)piperidine-1-carboxamide
CID 97943798
tert-butyl N-[[1-(2-chloro-5-fluoropyrimidin-4-yl)piperidin-2-yl]methyl]carbamate
CID 57990330
tert-butyl (3S)-3-[(2-chloro-5-fluoro-pyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 75412621
4-(2-Chloro-5-fluoro-pyrimidin-4-ylamino)-piperidine-1-carboxylic acid tert-butyl ester
CID 86618547

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-4-(2-chloro-8-oxo-7H-purin-9-yl)-3-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-4-(2-chloro-8-oxo-7H-purin-9-yl)-3-fluoropiperidine-1-carboxylate (CID 146275461) is tert-butyl (3S,4R)-4-(2-chloro-8-oxo-7H-purin-9-yl)-3-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-4-(2-chloro-8-oxo-7H-purin-9-yl)-3-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-4-(2-chloro-8-oxo-7H-purin-9-yl)-3-fluoropiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](n2c(=O)[nH]c3cnc(Cl)nc32)[C@@H](F)C1.
What is the InChIKey of tert-butyl (3S,4R)-4-(2-chloro-8-oxo-7H-purin-9-yl)-3-fluoropiperidine-1-carboxylate?
The InChIKey is KYANJZMBJNCBMY-WCBMZHEXSA-N. The full InChI is InChI=1S/C15H19ClFN5O3/c1-15(2,3)25-14(24)21-5-4-10(8(17)7-21)22-11-9(19-13(22)23)6-18-12(16)20-11/h6,8,10H,4-5,7H2,1-3H3,(H,19,23)/t8-,10+/m0/s1.
What are the key properties of tert-butyl (3S,4R)-4-(2-chloro-8-oxo-7H-purin-9-yl)-3-fluoropiperidine-1-carboxylate?
tert-butyl (3S,4R)-4-(2-chloro-8-oxo-7H-purin-9-yl)-3-fluoropiperidine-1-carboxylate has a molecular weight of 371.80 g/mol, XLogP of 2.29, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-4-(2-chloro-8-oxo-7H-purin-9-yl)-3-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 146275461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).