tert-butyl 4-[1-(cyclopropylmethyl)pyrazole-3-carbonyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate

C21H32N4O4 — CID 134394709

IUPACtert-butyl 4-[1-(cyclopropylmethyl)pyrazole-3-carbonyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CN(C(=O)c1ccn(CC3CC3)n1)CCO2
InChIInChI=1S/C21H32N4O4/c1-20(2,3)29-19(27)23-10-7-21(8-11-23)15-24(12-13-28-21)18(26)17-6-9-25(22-17)14-16-4-5-16/h6,9,16H,4-5,7-8,10-15H2,1-3H3
InChIKeyVULKLOFVXAFYSN-UHFFFAOYSA-N
MW404.51 g/mol
LogP2.54
Rot. Bonds3

About tert-butyl 4-[1-(cyclopropylmethyl)pyrazole-3-carbonyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate

tert-butyl 4-[1-(cyclopropylmethyl)pyrazole-3-carbonyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate (PubChem CID 134394709) has the molecular formula C21H32N4O4 and a molecular weight of 404.51 g/mol. Its IUPAC name is tert-butyl 4-[1-(cyclopropylmethyl)pyrazole-3-carbonyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(cyclopropylmethyl)pyrazole-3-carbonyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
PubChem CID134394709
Molecular FormulaC21H32N4O4
Molecular Weight404.51 g/mol
Exact Mass404.24
IUPAC Nametert-butyl 4-[1-(cyclopropylmethyl)pyrazole-3-carbonyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CN(C(=O)c1ccn(CC3CC3)n1)CCO2
InChIInChI=1S/C21H32N4O4/c1-20(2,3)29-19(27)23-10-7-21(8-11-23)15-24(12-13-28-21)18(26)17-6-9-25(22-17)14-16-4-5-16/h6,9,16H,4-5,7-8,10-15H2,1-3H3
InChIKeyVULKLOFVXAFYSN-UHFFFAOYSA-N
XLogP2.54
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[1-(cyclopropylmethyl)pyrazole-3-carbonyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate with MolForge

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Related Compounds

tert-butyl 4-(pyridine-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
CID 118570228
3-[2-[3-[[4-[1-(cyclopropylmethyl)pyrazole-3-carbonyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]-N-(2,2-dimethoxyethyl)-N-ethylpropanamide
CID 134394723
tert-butyl 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]piperidine-1-carboxylate
CID 154791970
tert-butyl 4-pyridin-4-yl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
CID 134394486
tert-butyl 2-benzyl-6-oxa-2,9-diazaspiro[4.5]decane-9-carboxylate
CID 23548221
tert-butyl 4-(oxan-4-yl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
CID 169160969
tert-butyl 9-oxo-1-oxa-4-azaspiro[5.5]undecane-4-carboxylate
CID 71305766
tert-butyl 4-propan-2-ylsulfanyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
CID 134424896
tert-butyl 4-(2,2,2-trifluoroethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
CID 151011850
tert-butyl 2-tert-butyl-6-oxa-2,9-diazaspiro[4.5]decane-9-carboxylate
CID 170651649
tert-butyl 12-(pyridine-2-carbonyl)-4-oxa-8,12-diazadispiro[2.1.55.33]tridecane-8-carboxylate
CID 118570220
tert-butyl 4-[5-(chloromethyl)pyridine-2-carbonyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
CID 141469930

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(cyclopropylmethyl)pyrazole-3-carbonyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
The IUPAC name of tert-butyl 4-[1-(cyclopropylmethyl)pyrazole-3-carbonyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate (CID 134394709) is tert-butyl 4-[1-(cyclopropylmethyl)pyrazole-3-carbonyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(cyclopropylmethyl)pyrazole-3-carbonyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(cyclopropylmethyl)pyrazole-3-carbonyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)CN(C(=O)c1ccn(CC3CC3)n1)CCO2.
What is the InChIKey of tert-butyl 4-[1-(cyclopropylmethyl)pyrazole-3-carbonyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
The InChIKey is VULKLOFVXAFYSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O4/c1-20(2,3)29-19(27)23-10-7-21(8-11-23)15-24(12-13-28-21)18(26)17-6-9-25(22-17)14-16-4-5-16/h6,9,16H,4-5,7-8,10-15H2,1-3H3.
What are the key properties of tert-butyl 4-[1-(cyclopropylmethyl)pyrazole-3-carbonyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate?
tert-butyl 4-[1-(cyclopropylmethyl)pyrazole-3-carbonyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate has a molecular weight of 404.51 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(cyclopropylmethyl)pyrazole-3-carbonyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate is sourced from PubChem (CID 134394709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).