tert-butyl 1-(2-chloropyrimidin-4-yl)-3-oxo-1,4-diazaspiro[5.5]undecane-4-carboxylate

C18H25ClN4O3 — CID 138595667

IUPACtert-butyl 1-(2-chloropyrimidin-4-yl)-3-oxo-1,4-diazaspiro[5.5]undecane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CCCCC2)N(c2ccnc(Cl)n2)CC1=O
InChIInChI=1S/C18H25ClN4O3/c1-17(2,3)26-16(25)22-12-18(8-5-4-6-9-18)23(11-14(22)24)13-7-10-20-15(19)21-13/h7,10H,4-6,8-9,11-12H2,1-3H3
InChIKeyQMRFEKQLHMVCFN-UHFFFAOYSA-N
MW380.88 g/mol
LogP3.42
Rot. Bonds1

About tert-butyl 1-(2-chloropyrimidin-4-yl)-3-oxo-1,4-diazaspiro[5.5]undecane-4-carboxylate

tert-butyl 1-(2-chloropyrimidin-4-yl)-3-oxo-1,4-diazaspiro[5.5]undecane-4-carboxylate (PubChem CID 138595667) has the molecular formula C18H25ClN4O3 and a molecular weight of 380.88 g/mol. Its IUPAC name is tert-butyl 1-(2-chloropyrimidin-4-yl)-3-oxo-1,4-diazaspiro[5.5]undecane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(2-chloropyrimidin-4-yl)-3-oxo-1,4-diazaspiro[5.5]undecane-4-carboxylate
PubChem CID138595667
Molecular FormulaC18H25ClN4O3
Molecular Weight380.88 g/mol
Exact Mass380.16
IUPAC Nametert-butyl 1-(2-chloropyrimidin-4-yl)-3-oxo-1,4-diazaspiro[5.5]undecane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CCCCC2)N(c2ccnc(Cl)n2)CC1=O
InChIInChI=1S/C18H25ClN4O3/c1-17(2,3)26-16(25)22-12-18(8-5-4-6-9-18)23(11-14(22)24)13-7-10-20-15(19)21-13/h7,10H,4-6,8-9,11-12H2,1-3H3
InChIKeyQMRFEKQLHMVCFN-UHFFFAOYSA-N
XLogP3.42
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.88
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 1-(2-chloropyrimidin-4-yl)-3-oxo-1,4-diazaspiro[5.5]undecane-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 1-(5-formyl-2-sulfanylidene-1H-pyrimidin-6-yl)-3-oxo-1,4-diazaspiro[5.5]undecane-4-carboxylate
CID 138622711
tert-butyl 3-(2-chloropyrimidin-4-yl)-2-oxoimidazolidine-1-carboxylate
CID 138595647
tert-butyl 4-chloro-10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-11-carboxylate
CID 90445595
tert-butyl N-[1-(2-chloropyrimidin-4-yl)-4-methylpiperidin-4-yl]carbamate
CID 19694924
tert-butyl 2-(2-chloropyrimidin-4-yl)-3-ethyl-5-oxopyrazole-1-carboxylate
CID 138595629
tert-butyl 4-(2-chloropyrimidin-4-yl)piperidine-1-carboxylate
CID 46839930
tert-butyl 4-chloro-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate
CID 129073558
tert-butyl 4-methylsulfonyl-10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-11-carboxylate
CID 138622728
tert-butyl 2-(2-chloropyrimidin-4-yl)-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridine-5-carboxylate
CID 66523378
tert-butyl N-[[(3R)-1-(2-chloropyrimidin-4-yl)piperidin-3-yl]methyl]carbamate
CID 97174350
tert-butyl (3R)-3-(2-chloropyrimidin-4-yl)sulfanylpyrrolidine-1-carboxylate
CID 71301702
tert-butyl 2-[(2-chloropyrimidin-4-yl)oxymethyl]piperidine-1-carboxylate
CID 71631756

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(2-chloropyrimidin-4-yl)-3-oxo-1,4-diazaspiro[5.5]undecane-4-carboxylate?
The IUPAC name of tert-butyl 1-(2-chloropyrimidin-4-yl)-3-oxo-1,4-diazaspiro[5.5]undecane-4-carboxylate (CID 138595667) is tert-butyl 1-(2-chloropyrimidin-4-yl)-3-oxo-1,4-diazaspiro[5.5]undecane-4-carboxylate.
What is the SMILES notation for tert-butyl 1-(2-chloropyrimidin-4-yl)-3-oxo-1,4-diazaspiro[5.5]undecane-4-carboxylate?
The canonical SMILES for tert-butyl 1-(2-chloropyrimidin-4-yl)-3-oxo-1,4-diazaspiro[5.5]undecane-4-carboxylate is CC(C)(C)OC(=O)N1CC2(CCCCC2)N(c2ccnc(Cl)n2)CC1=O.
What is the InChIKey of tert-butyl 1-(2-chloropyrimidin-4-yl)-3-oxo-1,4-diazaspiro[5.5]undecane-4-carboxylate?
The InChIKey is QMRFEKQLHMVCFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN4O3/c1-17(2,3)26-16(25)22-12-18(8-5-4-6-9-18)23(11-14(22)24)13-7-10-20-15(19)21-13/h7,10H,4-6,8-9,11-12H2,1-3H3.
What are the key properties of tert-butyl 1-(2-chloropyrimidin-4-yl)-3-oxo-1,4-diazaspiro[5.5]undecane-4-carboxylate?
tert-butyl 1-(2-chloropyrimidin-4-yl)-3-oxo-1,4-diazaspiro[5.5]undecane-4-carboxylate has a molecular weight of 380.88 g/mol, XLogP of 3.42, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(2-chloropyrimidin-4-yl)-3-oxo-1,4-diazaspiro[5.5]undecane-4-carboxylate is sourced from PubChem (CID 138595667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).