tert-butyl 10-[(4-chloro-6-oxopyrimidin-1-yl)methyl]-10-hydroxy-7-azaspiro[4.5]decane-7-carboxylate

C19H28ClN3O4 — CID 152643006

IUPACtert-butyl 10-[(4-chloro-6-oxopyrimidin-1-yl)methyl]-10-hydroxy-7-azaspiro[4.5]decane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)(Cn2cnc(Cl)cc2=O)C2(CCCC2)C1
InChIInChI=1S/C19H28ClN3O4/c1-17(2,3)27-16(25)22-9-8-19(26,18(11-22)6-4-5-7-18)12-23-13-21-14(20)10-15(23)24/h10,13,26H,4-9,11-12H2,1-3H3
InChIKeyZFYRWPVIUJXWRL-UHFFFAOYSA-N
MW397.90 g/mol
LogP2.83
Rot. Bonds2

About tert-butyl 10-[(4-chloro-6-oxopyrimidin-1-yl)methyl]-10-hydroxy-7-azaspiro[4.5]decane-7-carboxylate

tert-butyl 10-[(4-chloro-6-oxopyrimidin-1-yl)methyl]-10-hydroxy-7-azaspiro[4.5]decane-7-carboxylate (PubChem CID 152643006) has the molecular formula C19H28ClN3O4 and a molecular weight of 397.90 g/mol. Its IUPAC name is tert-butyl 10-[(4-chloro-6-oxopyrimidin-1-yl)methyl]-10-hydroxy-7-azaspiro[4.5]decane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 10-[(4-chloro-6-oxopyrimidin-1-yl)methyl]-10-hydroxy-7-azaspiro[4.5]decane-7-carboxylate
PubChem CID152643006
Molecular FormulaC19H28ClN3O4
Molecular Weight397.90 g/mol
Exact Mass397.18
IUPAC Nametert-butyl 10-[(4-chloro-6-oxopyrimidin-1-yl)methyl]-10-hydroxy-7-azaspiro[4.5]decane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)(Cn2cnc(Cl)cc2=O)C2(CCCC2)C1
InChIInChI=1S/C19H28ClN3O4/c1-17(2,3)27-16(25)22-9-8-19(26,18(11-22)6-4-5-7-18)12-23-13-21-14(20)10-15(23)24/h10,13,26H,4-9,11-12H2,1-3H3
InChIKeyZFYRWPVIUJXWRL-UHFFFAOYSA-N
XLogP2.83
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.90
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 10-[(4-chloro-6-oxopyrimidin-1-yl)methyl]-10-hydroxy-7-azaspiro[4.5]decane-7-carboxylate?
The IUPAC name of tert-butyl 10-[(4-chloro-6-oxopyrimidin-1-yl)methyl]-10-hydroxy-7-azaspiro[4.5]decane-7-carboxylate (CID 152643006) is tert-butyl 10-[(4-chloro-6-oxopyrimidin-1-yl)methyl]-10-hydroxy-7-azaspiro[4.5]decane-7-carboxylate.
What is the SMILES notation for tert-butyl 10-[(4-chloro-6-oxopyrimidin-1-yl)methyl]-10-hydroxy-7-azaspiro[4.5]decane-7-carboxylate?
The canonical SMILES for tert-butyl 10-[(4-chloro-6-oxopyrimidin-1-yl)methyl]-10-hydroxy-7-azaspiro[4.5]decane-7-carboxylate is CC(C)(C)OC(=O)N1CCC(O)(Cn2cnc(Cl)cc2=O)C2(CCCC2)C1.
What is the InChIKey of tert-butyl 10-[(4-chloro-6-oxopyrimidin-1-yl)methyl]-10-hydroxy-7-azaspiro[4.5]decane-7-carboxylate?
The InChIKey is ZFYRWPVIUJXWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClN3O4/c1-17(2,3)27-16(25)22-9-8-19(26,18(11-22)6-4-5-7-18)12-23-13-21-14(20)10-15(23)24/h10,13,26H,4-9,11-12H2,1-3H3.
What are the key properties of tert-butyl 10-[(4-chloro-6-oxopyrimidin-1-yl)methyl]-10-hydroxy-7-azaspiro[4.5]decane-7-carboxylate?
tert-butyl 10-[(4-chloro-6-oxopyrimidin-1-yl)methyl]-10-hydroxy-7-azaspiro[4.5]decane-7-carboxylate has a molecular weight of 397.90 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 10-[(4-chloro-6-oxopyrimidin-1-yl)methyl]-10-hydroxy-7-azaspiro[4.5]decane-7-carboxylate is sourced from PubChem (CID 152643006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).