tert-butyl N-[(3S,4S)-8-(5-bromo-4-cyano-6-methylpyrimidin-2-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate

C20H28BrN5O3 — CID 155089561

IUPACtert-butyl N-[(3S,4S)-8-(5-bromo-4-cyano-6-methylpyrimidin-2-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
SMILESCc1nc(N2CCC3(CC2)CO[C@@H](C)[C@H]3NC(=O)OC(C)(C)C)nc(C#N)c1Br
InChIInChI=1S/C20H28BrN5O3/c1-12-15(21)14(10-22)24-17(23-12)26-8-6-20(7-9-26)11-28-13(2)16(20)25-18(27)29-19(3,4)5/h13,16H,6-9,11H2,1-5H3,(H,25,27)/t13-,16+/m0/s1
InChIKeyDUMHTKVDEKAEMA-XJKSGUPXSA-N
MW466.38 g/mol
LogP3.32
Rot. Bonds2

About tert-butyl N-[(3S,4S)-8-(5-bromo-4-cyano-6-methylpyrimidin-2-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate

tert-butyl N-[(3S,4S)-8-(5-bromo-4-cyano-6-methylpyrimidin-2-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate (PubChem CID 155089561) has the molecular formula C20H28BrN5O3 and a molecular weight of 466.38 g/mol. Its IUPAC name is tert-butyl N-[(3S,4S)-8-(5-bromo-4-cyano-6-methylpyrimidin-2-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,4S)-8-(5-bromo-4-cyano-6-methylpyrimidin-2-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
PubChem CID155089561
Molecular FormulaC20H28BrN5O3
Molecular Weight466.38 g/mol
Exact Mass465.14
IUPAC Nametert-butyl N-[(3S,4S)-8-(5-bromo-4-cyano-6-methylpyrimidin-2-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
SMILESCc1nc(N2CCC3(CC2)CO[C@@H](C)[C@H]3NC(=O)OC(C)(C)C)nc(C#N)c1Br
InChIInChI=1S/C20H28BrN5O3/c1-12-15(21)14(10-22)24-17(23-12)26-8-6-20(7-9-26)11-28-13(2)16(20)25-18(27)29-19(3,4)5/h13,16H,6-9,11H2,1-5H3,(H,25,27)/t13-,16+/m0/s1
InChIKeyDUMHTKVDEKAEMA-XJKSGUPXSA-N
XLogP3.32
TPSA100.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.38
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-bromo-5-methyl-3-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazine-2-carboxylic acid
CID 169081935
tert-butyl N-[(3S,4S)-3-methyl-8-[5-methyl-4-oxo-3-(2-trimethylsilylethynyl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
CID 156771457
tert-butyl 3-bromo-6-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazolo[3,4-b]pyrazine-1-carboxylate
CID 153300195
CID 163566363
CID 163566363
tert-butyl N-[(3S,4S)-8-(6-amino-3-carbamoylpyrazin-2-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
CID 166465289
tert-butyl N-[(3R,4S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
CID 139427232
tert-butyl N-[(3S,4S)-8-[7-[(2-amino-3-chloro-4-pyridinyl)sulfonyl]-6-methylpyrazolo[1,5-a]pyrazin-4-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
CID 169099787
[1-(5-bromo-4-cyano-6-methylpyrimidin-2-yl)piperidin-4-yl] carbamate
CID 175261331
methyl 6-bromo-5-[(4-methoxyphenyl)methoxy]-3-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]pyridine-2-carboxylate
CID 135255043
tert-butyl N-[1-(5-bromo-4-methoxy-6-methylpyrimidin-2-yl)-4-methylpiperidin-4-yl]carbamate
CID 156805985
tert-butyl N-[(3S,4S)-8-[5-(2,3-dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
CID 135257193
tert-butyl N-[(3S,4S)-3-methyl-8-[3-(6-methyl-3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
CID 175838240

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4S)-8-(5-bromo-4-cyano-6-methylpyrimidin-2-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,4S)-8-(5-bromo-4-cyano-6-methylpyrimidin-2-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate (CID 155089561) is tert-butyl N-[(3S,4S)-8-(5-bromo-4-cyano-6-methylpyrimidin-2-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,4S)-8-(5-bromo-4-cyano-6-methylpyrimidin-2-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,4S)-8-(5-bromo-4-cyano-6-methylpyrimidin-2-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate is Cc1nc(N2CCC3(CC2)CO[C@@H](C)[C@H]3NC(=O)OC(C)(C)C)nc(C#N)c1Br.
What is the InChIKey of tert-butyl N-[(3S,4S)-8-(5-bromo-4-cyano-6-methylpyrimidin-2-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate?
The InChIKey is DUMHTKVDEKAEMA-XJKSGUPXSA-N. The full InChI is InChI=1S/C20H28BrN5O3/c1-12-15(21)14(10-22)24-17(23-12)26-8-6-20(7-9-26)11-28-13(2)16(20)25-18(27)29-19(3,4)5/h13,16H,6-9,11H2,1-5H3,(H,25,27)/t13-,16+/m0/s1.
What are the key properties of tert-butyl N-[(3S,4S)-8-(5-bromo-4-cyano-6-methylpyrimidin-2-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate?
tert-butyl N-[(3S,4S)-8-(5-bromo-4-cyano-6-methylpyrimidin-2-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate has a molecular weight of 466.38 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,4S)-8-(5-bromo-4-cyano-6-methylpyrimidin-2-yl)-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate is sourced from PubChem (CID 155089561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).