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

C22H33N3O3 — CID 165142216

IUPACtert-butyl 10-[(4-cyclopropyl-6-oxopyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cn2cnc(C3CC3)cc2=O)C2(CCCC2)C1
InChIInChI=1S/C22H33N3O3/c1-21(2,3)28-20(27)24-11-8-17(22(14-24)9-4-5-10-22)13-25-15-23-18(12-19(25)26)16-6-7-16/h12,15-17H,4-11,13-14H2,1-3H3
InChIKeyFVMMDSUGJRDPHI-UHFFFAOYSA-N
MW387.52 g/mol
LogP3.94
Rot. Bonds3

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

tert-butyl 10-[(4-cyclopropyl-6-oxopyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carboxylate (PubChem CID 165142216) has the molecular formula C22H33N3O3 and a molecular weight of 387.52 g/mol. Its IUPAC name is tert-butyl 10-[(4-cyclopropyl-6-oxopyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 10-[(4-cyclopropyl-6-oxopyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carboxylate
PubChem CID165142216
Molecular FormulaC22H33N3O3
Molecular Weight387.52 g/mol
Exact Mass387.25
IUPAC Nametert-butyl 10-[(4-cyclopropyl-6-oxopyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cn2cnc(C3CC3)cc2=O)C2(CCCC2)C1
InChIInChI=1S/C22H33N3O3/c1-21(2,3)28-20(27)24-11-8-17(22(14-24)9-4-5-10-22)13-25-15-23-18(12-19(25)26)16-6-7-16/h12,15-17H,4-11,13-14H2,1-3H3
InChIKeyFVMMDSUGJRDPHI-UHFFFAOYSA-N
XLogP3.94
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 10-[(4-cyclopropyl-6-oxopyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carboxylate with MolForge

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Related Compounds

tert-butyl (10S)-10-[[4-(2-methylphenyl)-6-oxopyrimidin-1-yl]methyl]-7-azaspiro[4.5]decane-7-carboxylate
CID 170560965
tert-butyl 10-[[4-(2-methoxyphenyl)-6-oxopyrimidin-1-yl]methyl]-7-azaspiro[4.5]decane-7-carboxylate
CID 167460228
tert-butyl 10-[(2-oxopyrazin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carboxylate
CID 155754445
tert-butyl (10R)-10-[(6-oxopyridazin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carboxylate
CID 170648734
tert-butyl 4-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]piperidine-1-carboxylate
CID 165142189
tert-butyl (10R)-10-hydroxy-10-[(6-oxo-4-phenylpyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carboxylate
CID 165141849
tert-butyl (8S)-8-amino-5-azaspiro[2.5]octane-5-carboxylate
CID 86332345
tert-butyl (4R)-3,3-dimethyl-4-[(2-oxo-4-phenyl-1-pyridinyl)methyl]piperidine-1-carboxylate
CID 167460415
6-cyclopropyl-3-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]pyrimidin-4-one
CID 139028946
N-cycloheptyl-4-[(4-cyclopropyl-6-oxopyrimidin-1-yl)methyl]piperidine-1-carboxamide
CID 126941551
tert-butyl 11-amino-2-azaspiro[5.5]undecane-2-carboxylate
CID 82667309
(4-chloro-6-oxopyrimidin-1-yl)methyl 10-hydroxy-7-azaspiro[4.5]decane-7-carboxylate
CID 155754464

Frequently Asked Questions

What is the IUPAC name of tert-butyl 10-[(4-cyclopropyl-6-oxopyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carboxylate?
The IUPAC name of tert-butyl 10-[(4-cyclopropyl-6-oxopyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carboxylate (CID 165142216) is tert-butyl 10-[(4-cyclopropyl-6-oxopyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carboxylate.
What is the SMILES notation for tert-butyl 10-[(4-cyclopropyl-6-oxopyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carboxylate?
The canonical SMILES for tert-butyl 10-[(4-cyclopropyl-6-oxopyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carboxylate is CC(C)(C)OC(=O)N1CCC(Cn2cnc(C3CC3)cc2=O)C2(CCCC2)C1.
What is the InChIKey of tert-butyl 10-[(4-cyclopropyl-6-oxopyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carboxylate?
The InChIKey is FVMMDSUGJRDPHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O3/c1-21(2,3)28-20(27)24-11-8-17(22(14-24)9-4-5-10-22)13-25-15-23-18(12-19(25)26)16-6-7-16/h12,15-17H,4-11,13-14H2,1-3H3.
What are the key properties of tert-butyl 10-[(4-cyclopropyl-6-oxopyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carboxylate?
tert-butyl 10-[(4-cyclopropyl-6-oxopyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carboxylate has a molecular weight of 387.52 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 10-[(4-cyclopropyl-6-oxopyrimidin-1-yl)methyl]-7-azaspiro[4.5]decane-7-carboxylate is sourced from PubChem (CID 165142216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).